mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
References
This commit is contained in:
parent
c5fa0bfa31
commit
ffed848fa1
@ -1,20 +0,0 @@
|
|||||||
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`
|
|
@ -16,12 +16,11 @@ Quantum Package
|
|||||||
:caption: Contents:
|
:caption: Contents:
|
||||||
|
|
||||||
intro
|
intro
|
||||||
applications
|
|
||||||
interfaces
|
interfaces
|
||||||
benchmarks
|
benchmarks
|
||||||
installation
|
installation
|
||||||
programming
|
programming
|
||||||
references
|
research
|
||||||
license
|
license
|
||||||
|
|
||||||
|
|
||||||
|
@ -43,14 +43,15 @@ Applications
|
|||||||
|
|
||||||
Multiple programs were developed with the |qp|, such as:
|
Multiple programs were developed with the |qp|, such as:
|
||||||
|
|
||||||
- Selected Full-CI + Epstein-Nesbet PT2 (CIPSI)
|
- Selected Full-CI + Epstein-Nesbet PT2 (CIPSI) :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018`
|
||||||
- Hybrid stochastic/deterministic MR-PT2
|
- Hybrid stochastic/deterministic MR-PT2 :cite:`Garniron_2017.2,Loos_2018`
|
||||||
- CIS, CISD, MP2
|
- CIS, CISD, MP2
|
||||||
- Selected CISD
|
- Selected CISD
|
||||||
- Jeziorsky-Monkhorst MR-PT2
|
- Jeziorsky-Monkhorst MR-PT2 :cite:`Giner_2017`
|
||||||
- Selected CAS+SD
|
- Selected CAS+SD
|
||||||
- Selected difference-dedicated CI (DD-CI)
|
- 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
|
- CIPSI with range-separated DFT
|
||||||
|
|
||||||
All these programs can generate ground and excited states, and spin pure wave functions
|
All these programs can generate ground and excited states, and spin pure wave functions
|
||||||
|
@ -1,9 +0,0 @@
|
|||||||
References
|
|
||||||
^^^^^^^^^^^
|
|
||||||
|
|
||||||
.. rubric:: References
|
|
||||||
|
|
||||||
.. bibliography:: refs.bib
|
|
||||||
:style: unsrt
|
|
||||||
|
|
||||||
|
|
@ -1,13 +1,3 @@
|
|||||||
@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,
|
@article{Loos_2018,
|
||||||
doi = {10.1021/acs.jctc.8b00406},
|
doi = {10.1021/acs.jctc.8b00406},
|
||||||
url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
|
url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
|
||||||
@ -214,3 +204,13 @@
|
|||||||
journal = {Canadian Journal of Chemistry}
|
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}
|
||||||
|
}
|
||||||
|
|
Loading…
Reference in New Issue
Block a user