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References

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Anthony Scemama 2018-10-19 18:37:58 +02:00
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Research made with the Quantum Package
======================================
- A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks :cite:`Loos_2018`
- Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of {FeS} :cite:`Scemama_2018`
- Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes :cite:`Scemama_2018.2`
- Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo :cite:`Dash_2018`
- Selected configuration interaction dressed by perturbation :cite:`Garniron_2018`
- A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves :cite:`Giner_2017`
- Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster :cite:`Garniron_2017`
- Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory :cite:`Garniron_2017.2`
- Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects :cite:`Giner_2017.2`
- A simple approach to the state-specific {MR}-{CC} using the intermediate Hamiltonian formalism :cite:`Giner_2016`
- Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule :cite:`Caffarel_2016`
- Using CIPSI Nodes in Diffusion Monte Carlo :cite:`Caffarel_2016.2`
- Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions :cite:`Giner_2015`
- Accurate nonrelativistic ground-state energies of 3d transition metal atoms :cite:`Scemama_2014`
- Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule :cite:`Caffarel_2014`
- Using perturbatively selected configuration interaction in quantum Monte Carlo calculations :cite:`Giner_2013`
- An efficient implementation of Slater-Condon rules :cite:`Scemama2013Nov`

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:caption: Contents:
intro
applications
interfaces
benchmarks
installation
programming
references
research
license

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Multiple programs were developed with the |qp|, such as:
- Selected Full-CI + Epstein-Nesbet PT2 (CIPSI)
- Hybrid stochastic/deterministic MR-PT2
- Selected Full-CI + Epstein-Nesbet PT2 (CIPSI) :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018`
- Hybrid stochastic/deterministic MR-PT2 :cite:`Garniron_2017.2,Loos_2018`
- CIS, CISD, MP2
- Selected CISD
- Jeziorsky-Monkhorst MR-PT2
- Jeziorsky-Monkhorst MR-PT2 :cite:`Giner_2017`
- Selected CAS+SD
- Selected difference-dedicated CI (DD-CI)
- Multi-Reference Coupled Cluster (MR-CCSD)
- Multi-Reference Coupled Cluster (MR-CCSD) :cite:`Giner_2016,Garniron_2017`
- Shifted-Bk with CIPSI :cite:`Garniron_2018`
- CIPSI with range-separated DFT
All these programs can generate ground and excited states, and spin pure wave functions

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References
^^^^^^^^^^^
.. rubric:: References
.. bibliography:: refs.bib
:style: unsrt

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@article{Scemama2013Nov,
author = {Scemama, Anthony and Giner, Emmanuel},
title = {{An efficient implementation of Slater-Condon rules}},
journal = {arXiv},
year = {2013},
month = {Nov},
eprint = {1311.6244},
url = {https://arxiv.org/abs/1311.6244}
}
@article{Loos_2018,
doi = {10.1021/acs.jctc.8b00406},
url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
@ -214,3 +204,13 @@
journal = {Canadian Journal of Chemistry}
}
@article{Scemama2013Nov,
author = {Scemama, Anthony and Giner, Emmanuel},
title = {{An efficient implementation of Slater-Condon rules}},
journal = {arXiv},
year = {2013},
month = {Nov},
eprint = {1311.6244},
url = {https://arxiv.org/abs/1311.6244}
}