benzene
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2008.02678.pdf
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2008.02678_SI.pdf
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2008.04736.pdf
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@article{leblanc2015solutions,
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title={Solutions of the two-dimensional hubbard model: benchmarks and results from a wide range of numerical algorithms},
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author={LeBlanc, JPF and Antipov, Andrey E and Becca, Federico and Bulik, Ireneusz W and Chan, Garnet Kin-Lic and Chung, Chia-Min and Deng, Youjin and Ferrero, Michel and Henderson, Thomas M and Jim{\'e}nez-Hoyos, Carlos A and others},
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journal={Phys. Rev. X},
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volume={5},
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number={4},
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pages={041041},
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||||||
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year={2015},
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||||||
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publisher={APS}
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}
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@article{zheng2017stripe,
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title={Stripe order in the underdoped region of the two-dimensional Hubbard model},
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author={Zheng, Bo-Xiao and Chung, Chia-Min and Corboz, Philippe and Ehlers, Georg and Qin, Ming-Pu and Noack, Reinhard M and Shi, Hao and White, Steven R and Zhang, Shiwei and Chan, Garnet Kin-Lic},
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||||||
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journal={Science},
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||||||
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volume={358},
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number={6367},
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pages={1155--1160},
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year={2017},
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publisher={American Association for the Advancement of Science}
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}
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@article{williams2020direct,
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||||||
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title={Direct comparison of many-body methods for realistic electronic Hamiltonians},
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author={Williams, Kiel T and Yao, Yuan and Li, Jia and Chen, Li and Shi, Hao and Motta, Mario and Niu, Chunyao and Ray, Ushnish and Guo, Sheng and Anderson, Robert J and others},
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||||||
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journal={Phys. Rev. X},
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||||||
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volume={10},
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||||||
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number={1},
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||||||
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pages={011041},
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||||||
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year={2020},
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||||||
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publisher={APS}
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||||||
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}
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||||||
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@article{motta2017towards,
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title={Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods},
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||||||
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author={Motta, Mario and Ceperley, David M and Chan, Garnet Kin-Lic and Gomez, John A and Gull, Emanuel and Guo, Sheng and Jim{\'e}nez-Hoyos, Carlos A and Lan, Tran Nguyen and Li, Jia and Ma, Fengjie and others},
|
||||||
|
journal={Phys. Rev. X},
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||||||
|
volume={7},
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||||||
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number={3},
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||||||
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pages={031059},
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||||||
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year={2017},
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||||||
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publisher={APS}
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||||||
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}
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||||||
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@article{motta2019ground,
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||||||
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title={Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases},
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||||||
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author={Motta, Mario and Genovese, Claudio and Ma, Fengjie and Cui, Zhi-Hao and Sawaya, Randy and Chan, Garnet Kin and Chepiga, Natalia and Helms, Phillip and Jimenez-Hoyos, Carlos and Millis, Andrew J and others},
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||||||
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journal={arXiv:1911.01618},
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||||||
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year={2019}
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}
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||||||
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@article{qin2020absence,
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||||||
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title={Absence of superconductivity in the pure two-dimensional Hubbard model},
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||||||
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author={Qin, Mingpu and Chung, Chia-Min and Shi, Hao and Vitali, Ettore and Hubig, Claudius and Schollw{\"o}ck, Ulrich and White, Steven R and Zhang, Shiwei and others},
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||||||
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journal={Phys. Rev. X},
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||||||
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volume={10},
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||||||
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number={3},
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||||||
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pages={031016},
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||||||
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year={2020},
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||||||
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publisher={APS}
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}
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@article{eriksen2020benzene,
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title={The Ground State Electronic Energy of Benzene},
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author={
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Eriksen, Janus J. and Anderson, Tyler A. and Deustua, J. Emiliano and Ghanem, Khaldoon and Hait, Diptarka and Hoffmann, Mark R. and Lee, Seunghoon and Levine, Daniel S. and Magoulas, Ilias and Shen, Jun and Tubman, Norman M. and Whaley, K. Birgitta and Xu, Enhua and Yao, Yuan and Zhang, Ning and Alavi, Ali and Chan, Garnet Kin-Lic and Head-Gordon, Martin and Liu, Wenjian and Piecuch, Piotr and Sharma, Sandeep and Ten-no, Seiichiro L. and Umrigar, C. J. and Gauss, J{\"u}rgen
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},
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journal={arXiv:2008.02678},
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year={2019}
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}
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@article{zhang2003quantum,
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title={Quantum Monte Carlo method using phase-free random walks with Slater determinants},
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author={Zhang, Shiwei and Krakauer, Henry},
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journal={Phys. Rev. Lett.},
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volume={90},
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number={13},
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pages={136401},
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year={2003},
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publisher={APS}
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}
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@article{Al-Saidi2006,
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author = {Al-Saidi, W. A. and Krakauer, Henry and Zhang, Shiwei},
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doi = {10.1103/PhysRevB.73.075103},
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file = {:Users/joonholee/Library/Application Support/Mendeley Desktop/Downloaded/Al-Saidi, Krakauer, Zhang - 2006 - Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules.pdf:pdf},
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issn = {1098-0121},
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journal = {Phys. Rev. B},
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month = {feb},
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number = {7},
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pages = {075103},
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publisher = {American Physical Society},
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title = {{Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules}},
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url = {https://link.aps.org/doi/10.1103/PhysRevB.73.075103},
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volume = {73},
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year = {2006}
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}
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@article{Purwanto2008,
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author = {Purwanto, Wirawan and Al-Saidi, W. A. and Krakauer, Henry and Zhang, Shiwei},
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doi = {10.1063/1.2838983},
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issn = {0021-9606},
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journal = {J. Chem. Phys.},
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keywords = {HF calculations,Monte Carlo methods,dissociation energies,fluorine,potential energy surfaces,quantum theory},
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month = {mar},
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number = {11},
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pages = {114309},
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publisher = {American Institute of Physics},
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title = {Eliminating spin contamination in auxiliary-field quantum Monte Carlo: Realistic potential energy curve of \ce{F2}},
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volume = {128},
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year = {2008}
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}
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@article{shee2019achieving,
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title={On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules},
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author={Shee, James and Rudshteyn, Benjamin and Arthur, Evan J and Zhang, Shiwei and Reichman, David R and Friesner, Richard A},
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journal = {J. Chem. Theory Comput.},
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volume={15},
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number={4},
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pages={2346--2358},
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year={2019},
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publisher={ACS Publications}
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}
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@article{hao2018accurate,
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title={Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods},
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author={Hao, Hongxia and Shee, James and Upadhyay, Shiv and Ataca, Can and Jordan, Kenneth D and Rubenstein, Brenda M},
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journal={J. Phys. Chem. Lett.},
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volume={9},
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number={21},
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pages={6185--6190},
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year={2018},
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publisher={ACS Publications}
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}
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@article{Shee2019,
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author = {Shee, James and Arthur, Evan J. and Zhang, Shiwei and Reichman, David R. and Friesner, Richard A.},
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title = {Singlet–Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo},
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journal = {J. Chem. Theory Comput.},
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volume = {15},
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number = {9},
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pages = {4924-4932},
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year = {2019},
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doi = {10.1021/acs.jctc.9b00534},
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}
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@article{Purwanto2015,
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abstract = {The chromium dimer (Cr2) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve (PEC), is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We present an accurate calculation of the PEC and ground state properties of Cr2, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set limit are then achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.},
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author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry},
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doi = {10.1063/1.4906829},
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issn = {0021-9606},
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journal = {J. Chem. Phys.},
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keywords = {Monte Carlo methods,bonds (chemical),chromium,extrapolation,ground states,many-body problems,strongly correlated electron systems},
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month = {feb},
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number = {6},
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pages = {064302},
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publisher = {AIP Publishing LLC},
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title = {{An auxiliary-field quantum Monte Carlo study of the chromium dimer}},
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volume = {142},
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year = {2015}
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}
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@article{malone_isdf,
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author = {Malone, Fionn D. and Zhang, Shuai and Morales, Miguel A.},
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title = {Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting},
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journal = {J. Chem. Theory. Comput.},
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volume = {15},
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number = {1},
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pages = {256},
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year = {2019},
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doi = {10.1021/acs.jctc.8b00944},
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URL = {https://doi.org/10.1021/acs.jctc.8b00944},
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}
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@article{zhang_nio,
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author = {Zhang,Shuai and Malone,Fionn D. and Morales,Miguel A. },
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title = {Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide},
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journal = {J. Chem. Phys.},
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volume = {149},
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number = {16},
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pages = {164102},
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year = {2018},
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doi = {10.1063/1.5040900},
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URL = {https://doi.org/10.1063/1.5040900},
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}
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@article{lee_2019_UEG,
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author = {Lee,Joonho and Malone,Fionn D. and Morales,Miguel A. },
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title = {An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions},
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||||||
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journal = {J. Chem. Phys.},
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||||||
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volume = {151},
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number = {6},
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||||||
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pages = {064122},
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year = {2019},
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URL = { https://doi.org/10.1063/1.5109572}
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}
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@article{lee2020utilizing,
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title={Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C$_{36}$ Fullerene and an Iron Porphyrin Model Complex},
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||||||
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author={Lee, Joonho and Malone, Fionn D and Morales, Miguel A},
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journal={J. Chem. Theory Comput.},
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year={2020},
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pages = {3019-3027},
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volume={16}
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}
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@article{motta_kpoint,
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title = {Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure},
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author = {Motta, Mario and Zhang, Shiwei and Chan, Garnet Kin-Lic},
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journal = {Phys. Rev. B},
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volume = {100},
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issue = {4},
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||||||
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pages = {045127},
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numpages = {12},
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year = {2019},
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month = {Jul},
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publisher = {American Physical Society},
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||||||
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doi = {10.1103/PhysRevB.100.045127},
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url = {https://link.aps.org/doi/10.1103/PhysRevB.100.045127}
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}
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@article{motta_forces,
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Author = {Mario Motta and Shiwei Zhang},
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Doi = {10.1063/1.5029508},
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Journal = {J. Chem. Phys.},
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||||||
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Number = {18},
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||||||
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Pages = {181101},
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||||||
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Title = {Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo},
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Url = {https://doi.org/10.1063/1.5029508},
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Volume = {148},
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Year = {2018}
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}
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@article{motta_back_prop,
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Author = {Motta, Mario and Zhang, Shiwei},
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Doi = {10.1021/acs.jctc.7b00730},
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Journal = {J. Chem. Theory Comput.},
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Number = {11},
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Pages = {5367},
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Title = {Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo},
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Url = {https://doi.org/10.1021/acs.jctc.7b00730},
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Volume = {13},
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Year = {2017}
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}
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@article{suewattana2007phaseless,
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title={Phaseless auxiliary-field quantum Monte Carlo calculations with plane waves and pseudopotentials: Applications to atoms and molecules},
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author={Suewattana, Malliga and Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry and Walter, Eric J},
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journal={Phys. Rev. B},
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volume={75},
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number={24},
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||||||
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pages={245123},
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year={2007},
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publisher={APS}
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}
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@article{lee2020stochastic,
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title={Stochastic Resolution-of-the-Identity Auxiliary-Field Quantum Monte Carlo: Scaling Reduction without Overhead},
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author={Lee, Joonho and Reichman, David R},
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journal={J. Chem. Phys.},
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volume={153},
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pages={044131},
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year={2020}
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||||||
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}
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@article{liu2018ab,
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title={Ab initio finite temperature auxiliary field quantum Monte Carlo},
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author={Liu, Yuan and Cho, Minsik and Rubenstein, Brenda},
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||||||
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journal={J. Chem. Theory Comput.},
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volume={14},
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||||||
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number={9},
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||||||
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pages={4722--4732},
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year={2018},
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||||||
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publisher={ACS Publications}
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}
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@article{liu2020unveiling,
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title={Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo},
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||||||
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author={Liu, Yuan and Shen, Tong and Zhang, Hang and Rubenstein, Brenda},
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||||||
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journal={J. Chem. Theory Comput.},
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||||||
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year={2020},
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volume={16},
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||||||
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pages={4298--4314},
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||||||
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publisher={ACS Publications}
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||||||
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}
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||||||
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@article{qmcpack,
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Abstract = {QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater--Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org [http://qmcpack.org] .},
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Author = {Jeongnim Kim and Andrew T Baczewski and Todd D Beaudet and Anouar Benali and M Chandler Bennett and Mark A Berrill and Nick S Blunt and Edgar Josu{\'e} Landinez Borda and Michele Casula and David M Ceperley and Simone Chiesa and Bryan K Clark and Raymond C Clay III and Kris T Delaney and Mark Dewing and Kenneth P Esler and Hongxia Hao and Olle Heinonen and Paul R C Kent and Jaron T Krogel and Ilkka Kyl{\"a}np{\"a}{\"a} and Ying Wai Li and M Graham Lopez and Ye Luo and Fionn D Malone and Richard M Martin and Amrita Mathuriya and Jeremy McMinis and Cody A Melton and Lubos Mitas and Miguel A Morales and Eric Neuscamman and William D Parker and Sergio D Pineda Flores and Nichols A Romero and Brenda M Rubenstein and Jacqueline A R Shea and Hyeondeok Shin and Luke Shulenburger and Andreas F Tillack and Joshua P Townsend and Norm M Tubman and Brett Van Der Goetz and Jordan E Vincent and D ChangMo Yang and Yubo Yang and Shuai Zhang and Luning Zhao},
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||||||
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Journal = {J. Phys.: Cond. Mat.},
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||||||
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Number = {19},
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||||||
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Pages = {195901},
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Title = {QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids},
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Url = {http://stacks.iop.org/0953-8984/30/i=19/a=195901},
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Volume = {30},
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Year = {2018},
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}
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@article{qmcpack2,
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||||||
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title={QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo},
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||||||
|
author={Kent, PRC and Annaberdiyev, Abdulgani and Benali, Anouar and Bennett, M Chandler and Landinez Borda, Edgar Josu{\'e} and Doak, Peter and Hao, Hongxia and Jordan, Kenneth D and Krogel, Jaron T and Kyl{\"a}np{\"a}{\"a}, Ilkka and others},
|
||||||
|
journal={J. Chem. Phys.},
|
||||||
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volume={152},
|
||||||
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number={17},
|
||||||
|
pages={174105},
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||||||
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year={2020},
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||||||
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publisher={AIP Publishing LLC}
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||||||
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}
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@article{shee2018gpu,
|
||||||
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doi = {10.1021/acs.jctc.8b00342},
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||||||
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url = {https://doi.org/10.1021/acs.jctc.8b00342},
|
||||||
|
year = {2018},
|
||||||
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month = jun,
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||||||
|
publisher = {American Chemical Society ({ACS})},
|
||||||
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volume = {14},
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||||||
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number = {8},
|
||||||
|
pages = {4109--4121},
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||||||
|
author = {James Shee and Evan J. Arthur and Shiwei Zhang and David R. Reichman and Richard A. Friesner},
|
||||||
|
title = {Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units},
|
||||||
|
journal = {J. Chem. Theory Comput.}
|
||||||
|
}
|
||||||
|
@article{malone2020gpu,
|
||||||
|
author = {Malone, Fionn D. and Zhang, Shuai and Morales, Miguel A.},
|
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title = {Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {16},
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pages = {4286-4297},
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year = {2020},
|
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|
doi = {10.1021/acs.jctc.0c00262},
|
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|
URL = { https://doi.org/10.1021/acs.jctc.0c00262 }
|
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|
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Author = {Motta, Mario and Zhang, Shiwei},
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Doi = {10.1002/wcms.1364},
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Journal = {WIREs Comput. Mol. Sci.},
|
||||||
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Keywords = {ab initio methods, auxiliary-field quantum Monte Carlo, back-propagation, computational quantum chemistry, constrained path approximation, electronic structure, importance sampling, phase problem, phaseless approximation, quantum many-body computation, quantum Monte Carlo methods, sign problem},
|
||||||
|
Number = {5},
|
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|
Pages = {e1364},
|
||||||
|
Title = {Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method},
|
||||||
|
Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1364},
|
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|
Volume = {8},
|
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Year = {2018}
|
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}
|
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|
@article{carlson1999issues,
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title={Issues and observations on applications of the constrained-path Monte Carlo method to many-fermion systems},
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author={Carlson, J and Gubernatis, JE and Ortiz, G and Zhang, Shiwei},
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journal={Phys. Rev. B},
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title={Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo},
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author={Landinez Borda, Edgar Josu{\'e} and Gomez, John and Morales, Miguel A},
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journal={J. Chem. Phys.},
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@article{PYSCF,
|
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|
Author = {Sun, Qiming and Berkelbach, Timothy C. and Blunt , Nick S. and Booth, George H. and Guo, Sheng and Li, Zhendong and Liu, Junzi and McClain, James D. and Sayfutyarova, Elvira R. and Sharma, Sandeep and Wouters, Sebastian and Chan, Garnet Kin Lic},
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Journal = {WIREs Comput. Mol. Sci.},
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Number = {1},
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Pages = {e1340},
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Title = {PySCF: the Python-based simulations of chemistry framework},
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Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1340},
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Volume = {8},
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|
Year = {2017}
|
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}
|
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|
@article{Dunning1989,
|
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|
abstract = {In the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. Recently, Alml{\"{o}}f, Taylor, and co?workers have found that basis sets of natural orbitals derived from correlated atomic calculations (ANOs) provide an excellent description of molecular correlation effects. We report here a careful study of correlation effects in the oxygen atom, establishing that compact sets of primitive Gaussian functions effectively and efficiently describe correlation effects if the exponents of the functions are optimized in atomic correlated calculations, although the primitive (sp) functions for describing correlation effects can be taken from atomic Hartree?Fock calculations if the appropriate primitive set is used. Test calculations on oxygen?containing molecules indicate that these primitive basis sets describe molecular correlation effects as well as the ANO sets of Alml{\"{o}}f and Taylor. Guided by the calculations on oxygen, basis sets for use in cor...},
|
||||||
|
author = {Dunning, Thom H.},
|
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|
doi = {10.1063/1.456153},
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|
issn = {0021-9606},
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|
journal = {J. Chem. Phys.},
|
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|
keywords = {BORON,CARBON,CONFIGURATION INTERACTION,ELECTRON CORRELATION,ELECTRONIC STRUCTURE,FLUORINE,HYDROGEN,NEON,NITROGEN,OXYGEN},
|
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|
month = {jan},
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number = {2},
|
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|
pages = {1007--1023},
|
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|
publisher = {American Institute of Physics},
|
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|
title = {{Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen}},
|
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url = {http://aip.scitation.org/doi/10.1063/1.456153},
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volume = {90},
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year = {1989}
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}
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|
@article{helgaker1997basis,
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title={Basis-set convergence of correlated calculations on water},
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author={Helgaker, Trygve and Klopper, Wim and Koch, Henrik and Noga, Jozef},
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journal={J. Chem. Phys.},
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volume={106},
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number={23},
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pages={9639--9646},
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year={1997},
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publisher={AIP}
|
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|
}
|
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|
@article{Shao2015,
|
||||||
|
abstract = {A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order M{\o}ller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr 2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.},
|
||||||
|
author = {Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B. and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W. and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R. and Jacobson, Leif D. and Kaliman, Ilya and Khaliullin, Rustam Z. and Ku{\' s}, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I. and Rhee, Young Min and Richard, Ryan M. and Rohrdanz, Mary A. and Steele, Ryan P. and Sundstrom, Eric J. and Woodcock, H. Lee and Zimmerman, Paul M. and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J.O. and Bernard, Yves A. and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B. and Brown, Shawn T. and Casanova, David and Chang, Chun Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D. and Crittenden, Deborah L. and Diedenhofen, Michael and Distasio, Robert A. and Do, Hainam and Dutoi, Anthony D. and Edgar, Richard G. and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D. and Harbach, Philipp H.P. and Hauser, Andreas W. and Hohenstein, Edward G. and Holden, Zachary C. and Jagau, Thomas C. and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A. and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M. and Lao, Ka Un and Laurent, Ad{\`{e}}le D. and Lawler, Keith V. and Levchenko, Sergey V. and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C. and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F. and Mao, Shan Ping and Mardirossian, Narbe and Marenich, Aleksandr V. and Maurer, Simon A. and Mayhall, Nicholas J. and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and Oneill, Darragh P. and Parkhill, John A. and Perrine, Trilisa M. and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R. and Rosta, Edina and Russ, Nicholas J. and Sharada, Shaama M. and Sharma, Sandeep and Small, David W. and Sodt, Alexander and Stein, Tamar and St{\"{u}}ck, David and Su, Yu Chuan and Thom, Alex J.W. and Tsuchimochi, Takashi and Vanovschi, Vitalii and Vogt, Leslie and Vydrov, Oleg and Wang, Tao and Watson, Mark A. and Wenzel, Jan and White, Alec and Williams, Christopher F. and Yang, Jun and Yeganeh, Sina and Yost, Shane R. and You, Zhi Qiang and Zhang, Igor Ying and Zhang, Xing and Zhao, Yan and Brooks, Bernard R. and Chan, Garnet K.L. and Chipman, Daniel M. and Cramer, Christopher J. and Goddard, William A. and Gordon, Mark S. and Hehre, Warren J. and Klamt, Andreas and Schaefer, Henry F. and Schmidt, Michael W. and Sherrill, C. David and Truhlar, Donald G. and Warshel, Arieh and Xu, Xin and Aspuru-Guzik, Al{\'{a}}n and Baer, Roi and Bell, Alexis T. and Besley, Nicholas A. and Chai, Jeng Da and Dreuw, Andreas and Dunietz, Barry D. and Furlani, Thomas R. and Gwaltney, Steven R. and Hsu, Chao Ping and Jung, Yousung and Kong, Jing and Lambrecht, Daniel S. and Liang, Wanzhen and Ochsenfeld, Christian and Rassolov, Vitaly A. and Slipchenko, Lyudmila V. and Subotnik, Joseph E. and {Van Voorhis}, Troy and Herbert, John M. and Krylov, Anna I. and Gill, Peter M.W. and Head-Gordon, Martin},
|
||||||
|
doi = {10.1080/00268976.2014.952696},
|
||||||
|
file = {:Users/joonholee/Dropbox/ReadCube Media/2014 Mol Phys Qchem4.pdf:pdf;:Users/joonholee/Library/Application Support/Mendeley Desktop/Downloaded/Shao et al. - 2014 - Advances in molecular quantum chemistry contained in the Q-Chem 4 program package.pdf:pdf},
|
||||||
|
isbn = {0026-8976},
|
||||||
|
issn = {13623028},
|
||||||
|
journal = {Mol. Phys.},
|
||||||
|
keywords = {Q-CHEM,computational modelling,density functional theory,electron correlation,electronic structure theory,quantum chemistry,software},
|
||||||
|
language = {en},
|
||||||
|
month = {jan},
|
||||||
|
number = {2},
|
||||||
|
pages = {184--215},
|
||||||
|
publisher = {Taylor {\&} Francis},
|
||||||
|
title = {{Advances in molecular quantum chemistry contained in the Q-Chem 4 program package}},
|
||||||
|
url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2014.952696{\#}.VuLvKZMrLrJ http://www.tandfonline.com/doi/abs/10.1080/00268976.2014.952696},
|
||||||
|
volume = {113},
|
||||||
|
year = {2015}
|
||||||
|
}
|
||||||
|
|
||||||
|
@misc{cas:details,
|
||||||
|
note={The determinantal expansion in the CAS(6,6) trial wavefunction was truncated by a coefficient threshold of 0.999999, which yielded a variational energy that is essentially identical to the full determinantal expansion. The resulting truncated trial wavefunction consists of a total of 87 determinants. We further note that CASSCF changes the 1s core orbitals of carbon atoms from those of RHF, but the corresponding core relaxation lowers the CASSCF energy only by 0.8 $\mu$$E_h$. Such a small effect is negligible compared to the statistical error in ph-AFQMC and therefore we ignore this.}
|
||||||
|
}
|
||||||
103
benzene.tex
Normal file
103
benzene.tex
Normal file
@ -0,0 +1,103 @@
|
|||||||
|
\documentclass[aps,prb,reprint,noshowkeys,superscriptaddress]{revtex4-1}
|
||||||
|
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,wrapfig}
|
||||||
|
\usepackage[version=4]{mhchem}
|
||||||
|
|
||||||
|
\newcommand{\ie}{\textit{i.e.}}
|
||||||
|
\newcommand{\eg}{\textit{e.g.}}
|
||||||
|
\newcommand{\alert}[1]{\textcolor{red}{#1}}
|
||||||
|
\usepackage[normalem]{ulem}
|
||||||
|
\newcommand{\titou}[1]{\textcolor{red}{#1}}
|
||||||
|
\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
|
||||||
|
\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
|
||||||
|
|
||||||
|
\newcommand{\mc}{\multicolumn}
|
||||||
|
\newcommand{\fnm}{\footnotemark}
|
||||||
|
\newcommand{\fnt}{\footnotetext}
|
||||||
|
\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
|
||||||
|
\newcommand{\QP}{\textsc{quantum package}}
|
||||||
|
|
||||||
|
\usepackage[
|
||||||
|
colorlinks=true,
|
||||||
|
citecolor=blue,
|
||||||
|
breaklinks=true
|
||||||
|
]{hyperref}
|
||||||
|
\urlstyle{same}
|
||||||
|
|
||||||
|
\begin{document}
|
||||||
|
|
||||||
|
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
|
||||||
|
|
||||||
|
\title{Note: The performance of CIPSI on the ground state electronic energy of benzene}
|
||||||
|
|
||||||
|
\author{Pierre-Fran\c{c}ois Loos}
|
||||||
|
\email{loos@irsamc.ups-tlse.fr}
|
||||||
|
\affiliation{\LCPQ}
|
||||||
|
\author{Anthony Scemama}
|
||||||
|
\email{scemama@irsamc.ups-tlse.fr}
|
||||||
|
\affiliation{\LCPQ}
|
||||||
|
|
||||||
|
\maketitle
|
||||||
|
|
||||||
|
% The context
|
||||||
|
In a recent preprint, \cite{Eriksen_2020} Eriksen \textit{et al.} have proposed a blind test for a particular electronic structure problem inviting several groups around the world belonging to the \textit{Simons Collaboration on the Many-Electron Problem} to contribute to this endeavour.
|
||||||
|
A large panel of highly-accurate methods were considered:
|
||||||
|
(i) coupled cluster theory with singles, doubles, triples, and quadruples (CCSDTQ),
|
||||||
|
(ii) the many-body expansion approach (MBE-FCI),
|
||||||
|
(iii) three selected configuration interaction (SCI) methods including a second-order perturbative correction (ASCI, iCI, and SHCI),
|
||||||
|
(iv) a selected coupled-cluster theory method including a second-order perturbative correction (FCCR),
|
||||||
|
(v) the density-matrix renornalization group approach (DMRG), and
|
||||||
|
(vi) two flavors of full configuration interaction quantum Monte Carlo (AS-FCIQMC and CAD-FCIQMC).
|
||||||
|
We refer the interested reader to Ref.~\onlinecite{Eriksen_2020} and its supporting information for additional details on each method and their corresponding references.
|
||||||
|
Soon after, Lee \textit{et al.} reported phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) correlation energies for the very same problem. \cite{Lee_2020}
|
||||||
|
|
||||||
|
% The system
|
||||||
|
The target application is the non-relativistic frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis.
|
||||||
|
This corresponds to an active space of 30 electrons and 108 orbitals, \ie, the Hilbert space of benzene is of the order of $10^{35}$ Slater determinants.
|
||||||
|
%Needless to say that this size of Hilbert space cannot be tackled with conventional, deterministic FCI algorithm with current architecture.
|
||||||
|
The correlation energies reported in Ref.~\onlinecite{Eriksen_2020} are gathered in Table \ref{tab:energy} alongside the best ph-AFQMC estimate from Ref.~\onlinecite{Lee_2020}.
|
||||||
|
|
||||||
|
%%% TABLE 1 %%%
|
||||||
|
\begin{table}
|
||||||
|
\caption{
|
||||||
|
The frozen-core correlation energy (in m$E_h$) of benzene in the cc-pVDZ basis set using various methods.
|
||||||
|
\label{tab:energy}
|
||||||
|
}
|
||||||
|
\begin{ruledtabular}
|
||||||
|
\begin{tabular}{ccc}
|
||||||
|
Method & $E_c$ & Ref. \\
|
||||||
|
\hline
|
||||||
|
ASCI & $-860.0(2)$ & \onlinecite{Eriksen_2020} \\
|
||||||
|
iCIPT2 & $-861.1(5)$ & \onlinecite{Eriksen_2020} \\
|
||||||
|
CCSDTQ & $-862.4$ & \onlinecite{Eriksen_2020} \\
|
||||||
|
DMRG & $-862.8(7)$ & \onlinecite{Eriksen_2020} \\
|
||||||
|
FCCR(2) & $-863.0$ & \onlinecite{Eriksen_2020} \\
|
||||||
|
CAD-FCIQMC & $-863.4$ & \onlinecite{Eriksen_2020} \\
|
||||||
|
AS-FCIQMC & $-863.7(3)$ & \onlinecite{Eriksen_2020} \\
|
||||||
|
SHCI & $-864.2(2)$ & \onlinecite{Eriksen_2020} \\
|
||||||
|
\hline
|
||||||
|
ph-AFQMC & $-864.3(4)$ & \onlinecite{Lee_2020} \\
|
||||||
|
\hline
|
||||||
|
CIPSI & XXX & This work\\
|
||||||
|
\end{tabular}
|
||||||
|
\end{ruledtabular}
|
||||||
|
\end{table}
|
||||||
|
|
||||||
|
% CIPSI
|
||||||
|
In this Note, we report the frozen-core correlation energy obtained with a fourth flavor of SCI known as \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI), which also includes a second-order perturbative (PT2) correction.
|
||||||
|
In short, the CIPSI algorithm belongs to the family of SCI+PT2 methods.
|
||||||
|
From an historical point of view, CIPSI is probably the oldest SCI algorithm developed in 1973 by Huron, Rancurel, and Malrieu. \cite{Huron_1973}
|
||||||
|
Recently, the determinant-driven CIPSI algorithm has been efficiently implemented in the open-source programming environment {\QP} by one of us (AS) enabling to perform massively parallel computations. \cite{}
|
||||||
|
In particular, we were able to compute highly-accurate calculations of ground- and excited-state energies of small- and medium-sized molecules. \cite{}
|
||||||
|
The particularity of the current implementation is that the selection step and the PT2 correction are computed \textit{simultaneously} via a hybrid semistochastic algorithm. \cite{}
|
||||||
|
Moreover, a renormalized version of the PT2 correction dubbed rPT2 has been recently implemented for a more efficient extrapolation to the FCI limit. \cite{}
|
||||||
|
We refer the interested reader to Ref.~\onlinecite{} where one can find all the details regarding the implementation of the CIPSI algorithm.
|
||||||
|
|
||||||
|
|
||||||
|
The present calculations have been performed on the AMD partition of GENCI's Irene supercomputer.
|
||||||
|
Each Irene's AMD node is a dual-socket \titou{Intel(R) Xeon(R) Platinum 8168 CPU@2.70 GHz with 192GiB of RAM}, with a total of 128 physical CPU cores.
|
||||||
|
|
||||||
|
This work was performed using HPC resources from GENCI-TGCC (Grand Challenge 2019-gch0418) and from CALMIP (Toulouse) under allocation 2019-0510.
|
||||||
|
|
||||||
|
\bibliography{benzene}
|
||||||
|
|
||||||
|
\end{document}
|
||||||
Loading…
Reference in New Issue
Block a user