A deterministic alternative to the full configuration interaction quantum Monte Carlo method

Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; Head-Gordon, Martin; Whaley, K. Birgitta

doi:10.1063/1.4955109

Title: A deterministic alternative to the full configuration interaction quantum Monte Carlo method

Journal Article · Fri Jul 29 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4955109· OSTI ID:1565479

Tubman, Norm M. ^[1]; Lee, Joonho ^[1];

^[1]; Head-Gordon, Martin ^[1]; Whaley, K. Birgitta ^[1]

Univ. of California, Berkeley, CA (United States)

Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such approach, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. Yet, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr₂ molecule. We demonstrate for systems like Cr₂ that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. Furthermore, our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C₂.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725; SciDac

OSTI ID:: 1565479

Alternate ID(s):: OSTI ID: 1279018

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 4; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 201 works

Citation information provided by
Web of Science

References (63)

Studying Two Dimensional Systems With the Density Matrix Renormalization Group Stoudenmire, E. M.; White, Steven R. arXiv https://doi.org/10.48550/arxiv.1105.1374	text	January 2011
Using perturbatively selected configuration interaction in quantum Monte Carlo calculations Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel Canadian Journal of Chemistry, Vol. 91, Issue 9 https://doi.org/10.1139/cjc-2013-0017	journal	September 2013
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group Chan, Garnet Kin-Lic; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 116, Issue 11 https://doi.org/10.1063/1.1449459	journal	March 2002
Adaptive multiconfigurational wave functions Evangelista, Francesco A. arXiv https://doi.org/10.48550/arxiv.1403.4117	text	January 2014
Investigation of the Full Configuration Interaction Quantum Monte Carlo Method Using Homogeneous Electron Gas Models Shepherd, James J.; Booth, George H.; Alavi, Ali arXiv https://doi.org/10.48550/arxiv.1201.4691	text	January 2012
Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy Schriber, Jeffrey B.; Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 144, Issue 16 https://doi.org/10.1063/1.4948308	journal	April 2016
Semistochastic Projector Monte Carlo Method Petruzielo, F. R.; Holmes, A. A.; Changlani, Hitesh J. Physical Review Letters, Vol. 109, Issue 23 https://doi.org/10.1103/PhysRevLett.109.230201	journal	December 2012
Selected versus complete configuration interaction expansions Illas, F.; Rubio, J.; Ricart, J. M. The Journal of Chemical Physics, Vol. 95, Issue 3 https://doi.org/10.1063/1.461037	journal	August 1991
The Configuration Interaction Method: Advances in Highly Correlated Approaches David Sherrill, C.; Schaefer, III, Henry F. Advances in Quantum Chemistry https://doi.org/10.1016/S0065-3276(08)60532-8	book	January 1999
Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models Shepherd, James J.; Booth, George H.; Alavi, Ali The Journal of Chemical Physics, Vol. 136, Issue 24 https://doi.org/10.1063/1.4720076	journal	June 2012
High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds Kurashige, Yuki; Yanai, Takeshi The Journal of Chemical Physics, Vol. 130, Issue 23 https://doi.org/10.1063/1.3152576	journal	June 2009
Importance Truncation for Large-Scale Configuration Interaction Approaches Roth, Robert arXiv https://doi.org/10.48550/arxiv.0903.4605	text	January 2009
The density-matrix renormalization group Schollwoeck, Ulrich arXiv https://doi.org/10.48550/arxiv.cond-mat/0409292	text	January 2004
The radical character of the acenes: A density matrix renormalization group study Hachmann, Johannes; Dorando, Jonathan J.; Avilés, Michael The Journal of Chemical Physics, Vol. 127, Issue 13 https://doi.org/10.1063/1.2768362	journal	October 2007
Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F ₂ using selected configuration interaction trial wavefunctions Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel The Journal of Chemical Physics, Vol. 142, Issue 4 https://doi.org/10.1063/1.4905528	journal	January 2015
A configuration interaction study of the spin dipole-dipole parameters for formaldehyde and methylene Langhoff, Stephen R.; Elbert, Stephen T.; Davidson, Ernest R. International Journal of Quantum Chemistry, Vol. 7, Issue 5 https://doi.org/10.1002/qua.560070515	journal	September 1973
An excited-state approach within full configuration interaction quantum Monte Carlo Blunt, N. S.; Smart, Simon D.; Booth, George H. The Journal of Chemical Physics, Vol. 143, Issue 13 https://doi.org/10.1063/1.4932595	journal	October 2015
Adaptive multiconfigurational wave functions Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 140, Issue 12 https://doi.org/10.1063/1.4869192	journal	March 2014
The density-matrix renormalization group Schollwöck, U. Reviews of Modern Physics, Vol. 77, Issue 1 https://doi.org/10.1103/RevModPhys.77.259	journal	April 2005
The radical character of the acenes: A density matrix renormalization group study Hachmann, Johannes; Dorando, Jonathan J.; Aviles, Michael arXiv https://doi.org/10.48550/arxiv.0707.3120	text	January 2007
Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study Cleland, Deidre; Booth, George H.; Overy, Catherine Journal of Chemical Theory and Computation, Vol. 8, Issue 11 https://doi.org/10.1021/ct300504f	journal	October 2012
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo Cleland, Deidre; Booth, George H.; Alavi, Ali The Journal of Chemical Physics, Vol. 132, Issue 4 https://doi.org/10.1063/1.3302277	journal	January 2010
Efficient Heat-Bath Sampling in Fock Space Holmes, Adam A.; Changlani, Hitesh J.; Umrigar, C. J. Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.5b01170	journal	March 2016
Improved implementation and application of the individually selecting configuration interaction method Stampfuß, P.; Wenzel, W. The Journal of Chemical Physics, Vol. 122, Issue 2 https://doi.org/10.1063/1.1829045	journal	January 2005
Importance truncation for large-scale configuration interaction approaches Roth, Robert Physical Review C, Vol. 79, Issue 6 https://doi.org/10.1103/PhysRevC.79.064324	journal	June 2009
Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics Sharma, Sandeep; Sivalingam, Kantharuban; Neese, Frank Nature Chemistry, Vol. 6, Issue 10 https://doi.org/10.1038/nchem.2041	journal	August 2014
Towards an exact description of electronic wavefunctions in real solids Booth, George H.; Grüneis, Andreas; Kresse, Georg Nature, Vol. 493, Issue 7432 https://doi.org/10.1038/nature11770	journal	December 2012
Full configuration–interaction and state of the art correlation calculations on water in a valence double‐zeta basis with polarization functions Olsen, Jeppe; Jo/rgensen, Poul; Koch, Henrik The Journal of Chemical Physics, Vol. 104, Issue 20 https://doi.org/10.1063/1.471518	journal	May 1996
Convergence of an improved CIPSI algorithm Evangelisti, Stefano; Daudey, Jean-Pierre; Malrieu, Jean-Paul Chemical Physics, Vol. 75, Issue 1 https://doi.org/10.1016/0301-0104(83)85011-3	journal	February 1983
More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory Mizukami, Wataru; Kurashige, Yuki; Yanai, Takeshi Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct3008974	journal	December 2012
Size‐consistent self‐consistent truncated or selected configuration interaction Daudey, Jean‐Pierre; Heully, Jean‐Louis; Malrieu, Jean‐Paul The Journal of Chemical Physics, Vol. 99, Issue 2 https://doi.org/10.1063/1.465368	journal	July 1993
Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques Buenker, Robert J.; Peyerimhoff, Sigrid D.; Butscher, Werner Molecular Physics, Vol. 35, Issue 3 https://doi.org/10.1080/00268977800100581	journal	March 1978
Approximating full configuration interaction with selected configuration interaction and perturbation theory Harrison, Robert J. The Journal of Chemical Physics, Vol. 94, Issue 7 https://doi.org/10.1063/1.460537	journal	April 1991
Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question Daday, Csaba; Smart, Simon; Booth, George H. Journal of Chemical Theory and Computation, Vol. 8, Issue 11 https://doi.org/10.1021/ct300486d	journal	September 2012
Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods Abrams, Micah L.; Sherrill, C. David The Journal of Chemical Physics, Vol. 121, Issue 19 https://doi.org/10.1063/1.1804498	journal	November 2004
Studying Two-Dimensional Systems with the Density Matrix Renormalization Group Stoudenmire, E. M.; White, Steven R. Annual Review of Condensed Matter Physics, Vol. 3, Issue 1 https://doi.org/10.1146/annurev-conmatphys-020911-125018	journal	March 2012
The ORCA program system: The ORCA program system Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1 https://doi.org/10.1002/wcms.81	journal	June 2011
The effect of quantization on the full configuration interaction quantum Monte Carlo sign problem Kolodrubetz, M. H.; Spencer, J. S.; Clark, B. K. The Journal of Chemical Physics, Vol. 138, Issue 2 https://doi.org/10.1063/1.4773819	journal	January 2013
An excited-state approach within full configuration interaction quantum Monte Carlo Blunt, N. S.; Smart, Simon D.; Booth, George H. arXiv https://doi.org/10.48550/arxiv.1508.04680	text	January 2015
Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo Booth, George H.; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 137, Issue 19 https://doi.org/10.1063/1.4766327	journal	November 2012
Estimating full configuration interaction limits from a Monte Carlo selection of the expansion space Greer, J. C. The Journal of Chemical Physics, Vol. 103, Issue 5 https://doi.org/10.1063/1.469756	journal	August 1995
Density-matrix algorithms for quantum renormalization groups White, Steven R. Physical Review B, Vol. 48, Issue 14 https://doi.org/10.1103/PhysRevB.48.10345	journal	October 1993
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications Szalay, Péter G.; Müller, Thomas; Gidofalvi, Gergely Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200137a	journal	December 2011
Ab initio quantum chemistry using the density matrix renormalization group White, Steven R.; Martin, Richard L. The Journal of Chemical Physics, Vol. 110, Issue 9 https://doi.org/10.1063/1.478295	journal	March 1999
The lowest energy states of the group-IIIA–group-VA heteronuclear diatomics: BN, BP, AlN, and AlP from full configuration interaction calculations Gan, Zhengting; Grant, Daniel J.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 125, Issue 12 https://doi.org/10.1063/1.2335446	journal	September 2006
Recent advances in multireference second order perturbation CI: The CIPSI method revisited Cimiraglia, Renzo; Persico, Maurizio Journal of Computational Chemistry, Vol. 8, Issue 1 https://doi.org/10.1002/jcc.540080105	journal	January 1987
Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule Caffarel, Michel; Applencourt, Thomas; Giner, Emmanuel The Journal of Chemical Physics, Vol. 144, Issue 15 https://doi.org/10.1063/1.4947093	journal	April 2016
Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4 https://doi.org/10.1002/wcms.93	journal	October 2011
Fully optimized contracted Gaussian basis sets for atoms Li to Kr Schäfer, Ansgar; Horn, Hans; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463096	journal	August 1992
Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory Olsen, Jeppe; Christiansen, Ove; Koch, Henrik The Journal of Chemical Physics, Vol. 105, Issue 12 https://doi.org/10.1063/1.472352	journal	September 1996
Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states Shu, Yinan; Hohenstein, Edward G.; Levine, Benjamin G. The Journal of Chemical Physics, Vol. 142, Issue 2 https://doi.org/10.1063/1.4905124	journal	January 2015
Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl ₂ Molecule Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony Journal of Chemical Theory and Computation, Vol. 10, Issue 12 https://doi.org/10.1021/ct5004252	journal	November 2014
A spectroscopy oriented configuration interaction procedure Neese, Frank The Journal of Chemical Physics, Vol. 119, Issue 18 https://doi.org/10.1063/1.1615956	journal	November 2003
Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project Spencer, J. S.; Blunt, N. S.; Vigor, W. A. Journal of Open Research Software, Vol. 3 https://doi.org/10.5334/jors.bw	journal	November 2015
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space Booth, George H.; Thom, Alex J. W.; Alavi, Ali The Journal of Chemical Physics, Vol. 131, Issue 5 https://doi.org/10.1063/1.3193710	journal	January 2009
The ab-initio density matrix renormalization group in practice Olivares-Amaya, Roberto; Hu, Weifeng; Nakatani, Naoki The Journal of Chemical Physics, Vol. 142, Issue 3 https://doi.org/10.1063/1.4905329	journal	January 2015
Development of Monte Carlo configuration interaction: Natural orbitals and second-order perturbation theory Coe, J. P.; Paterson, M. J. The Journal of Chemical Physics, Vol. 137, Issue 20 https://doi.org/10.1063/1.4767436	journal	November 2012
Direct selected multireference configuration interaction calculations for large systems using localized orbitals Ben Amor, Nadia; Bessac, Fabienne; Hoyau, Sophie The Journal of Chemical Physics, Vol. 135, Issue 1 https://doi.org/10.1063/1.3600351	journal	July 2011
Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions Huron, B.; Malrieu, J. P.; Rancurel, P. The Journal of Chemical Physics, Vol. 58, Issue 12 https://doi.org/10.1063/1.1679199	journal	June 1973
Is Mo/ller–Plesset perturbation theory a convergent ab initio method? Leininger, Matthew L.; Allen, Wesley D.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 112, Issue 21 https://doi.org/10.1063/1.481764	journal	June 2000
Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods Booth, George H.; Cleland, Deidre; Thom, Alex J. W. The Journal of Chemical Physics, Vol. 135, Issue 8 https://doi.org/10.1063/1.3624383	journal	August 2011
iCI: Iterative CI toward full CI Liu, Wenjian; Hoffmann, Mark R. Journal of Chemical Theory and Computation, Vol. 12, Issue 3 https://doi.org/10.1021/acs.jctc.5b01099	journal	January 2016
Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo Thomas, Robert E.; Opalka, Daniel; Overy, Catherine The Journal of Chemical Physics, Vol. 143, Issue 5 https://doi.org/10.1063/1.4927594	journal	August 2015

Cited By (46)

Iterative submatrix diagonalisation for large configuration interaction problems Chien, Alan D.; Zimmerman, Paul M. Taylor & Francis https://doi.org/10.6084/m9.figshare.5373088.v1	text	January 2017
Iterative submatrix diagonalisation for large configuration interaction problems Chien, Alan D.; Zimmerman, Paul M. Taylor & Francis https://doi.org/10.6084/m9.figshare.5373088	text	January 2017
Efficient hybridization fitting for dynamical mean-field theory via semi-definite relaxation Mejuto-Zaera, Carlos; Zepeda-Núñez, Leonardo; Lindsey, Michael arXiv https://doi.org/10.48550/arxiv.1907.07191	text	January 2019
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges Baiardi, Alberto; Reiher, Markus The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5129672	journal	January 2020
Time Dependent Adaptive Configuration Interaction Applied to Attosecond Charge Migration Schriber, Jeffrey B.; Evangelista, Francesco A. arXiv https://doi.org/10.48550/arxiv.1909.07810	text	January 2019
Iterative submatrix diagonalisation for large configuration interaction problems Chien, Alan D.; Zimmerman, Paul M. Molecular Physics, Vol. 116, Issue 1 https://doi.org/10.1080/00268976.2017.1368727	journal	September 2017
Stochastic perturbation theory in a limited configuration space Ladóczki, Bence; Ten-no, Seiichiro L. The Journal of Chemical Physics, Vol. 151, Issue 11 https://doi.org/10.1063/1.5109820	journal	September 2019
Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster Small, David W.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 149, Issue 14 https://doi.org/10.1063/1.5046318	journal	October 2018
autoCAS : A Program for Fully Automated Multiconfigurational Calculations Stein, Christopher J.; Reiher, Markus Journal of Computational Chemistry https://doi.org/10.1002/jcc.25869	journal	June 2019
A hybrid approach to extending selected configuration interaction and full configuration interaction quantum Monte Carlo Blunt, Nick S. arXiv https://doi.org/10.48550/arxiv.1908.04158	text	January 2019
Time dependent adaptive configuration interaction applied to attosecond charge migration Schriber, Jeffrey B.; Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 151, Issue 17 https://doi.org/10.1063/1.5126945	journal	November 2019
Perspective: Multireference coupled cluster theories of dynamical electron correlation Evangelista, Francesco A. The Journal of Chemical Physics, Vol. 149, Issue 3 https://doi.org/10.1063/1.5039496	journal	July 2018
From Real Materials to Model Hamiltonians With Density Matrix Downfolding Zheng, Huihuo; Changlani, Hitesh J.; Williams, Kiel T. Frontiers in Physics, Vol. 6 https://doi.org/10.3389/fphy.2018.00043	journal	May 2018
Open-Shell Coupled-Cluster Valence-Bond Theory Augmented with an Independent Amplitude Approximation for Three-Pair Correlations: Application to a Model Oxygen-Evolving Complex and Single Molecular Magnet Lee, Joonho; Small, David W.; Head-Gordon, Martin arXiv https://doi.org/10.48550/arxiv.1808.06743	text	January 2018
Excitation Variance Matching with Limited Configuration Interaction Expansions in Variational Monte Carlo Robinson, Paul J.; Flores, Sergio D. Pineda; Neuscamman, Eric arXiv https://doi.org/10.48550/arxiv.1705.04856	text	January 2017
Selected configuration interaction dressed by perturbation Garniron, Yann; Scemama, Anthony; Giner, Emmanuel The Journal of Chemical Physics, Vol. 149, Issue 6 https://doi.org/10.1063/1.5044503	journal	August 2018
Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo. Ghanem, Khaldoon; Lozovoi, Alexander Y.; Alavi, Ali Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.47442	text	January 2019
Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions Deustua, J. Emiliano; Magoulas, Ilias; Shen, Jun The Journal of Chemical Physics, Vol. 149, Issue 15 https://doi.org/10.1063/1.5055769	journal	October 2018
Reduced Scaling Hilbert Space Variational Monte Carlo Wei, Haochuan; Neuscamman, Eric arXiv https://doi.org/10.48550/arxiv.1806.08778	text	January 2018
Evaluation of full valence correlation energies and gradients Zimmerman, Paul M.; Rask, Alan E. The Journal of Chemical Physics, Vol. 150, Issue 24 https://doi.org/10.1063/1.5100934	journal	June 2019
`QMCPACK` : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D. Journal of Physics: Condensed Matter, Vol. 30, Issue 19 https://doi.org/10.1088/1361-648x/aab9c3	journal	April 2018
A hybrid approach to extending selected configuration interaction and full configuration interaction quantum Monte Carlo Blunt, Nick S. The Journal of Chemical Physics, Vol. 151, Issue 17 https://doi.org/10.1063/1.5123146	journal	November 2019
Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet Lee, Joonho; Small, David W.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 149, Issue 24 https://doi.org/10.1063/1.5052667	journal	December 2018
Reduced scaling Hilbert space variational Monte Carlo Wei, Haochuan; Neuscamman, Eric The Journal of Chemical Physics, Vol. 149, Issue 18 https://doi.org/10.1063/1.5047207	journal	November 2018
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D. arXiv https://doi.org/10.48550/arxiv.1802.06922	text	January 2018
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method Motta, Mario; Zhang, Shiwei Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 5 https://doi.org/10.1002/wcms.1364	journal	May 2018
Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations Deustua, J. Emiliano; Yuwono, Stephen H.; Shen, Jun The Journal of Chemical Physics, Vol. 150, Issue 11 https://doi.org/10.1063/1.5090346	journal	March 2019
Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo Ghanem, Khaldoon; Lozovoi, Alexander Y.; Alavi, Ali The Journal of Chemical Physics, Vol. 151, Issue 22 https://doi.org/10.1063/1.5134006	journal	December 2019
Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo Robinson, Paul J.; Pineda Flores, Sergio D.; Neuscamman, Eric The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.5008743	journal	October 2017
Quantum computational chemistry McArdle, Sam; Endo, Suguru; Aspuru-Guzik, Alan arXiv https://doi.org/10.48550/arxiv.1808.10402	text	January 2018
A systematic construction of configuration interaction wavefunctions in the complete CI space Prentice, Andrew W.; Coe, Jeremy P.; Paterson, Martin J. The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5123129	journal	October 2019
Vibrational adaptive sampling configuration interaction Lesko, Ethan; Ardiansyah, Muhammad; Brorsen, Kurt R. The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5126510	journal	October 2019
From real materials to model Hamiltonians with density matrix downfolding Zheng, Huihuo; Changlani, Hitesh J.; Williams, Kiel T. arXiv https://doi.org/10.48550/arxiv.1712.00477	text	January 2017
Quantum Chemistry in the Age of Quantum Computing Cao, Yudong; Romero, Jonathan; Olson, Jonathan P. Chemical Reviews, Vol. 119, Issue 19 https://doi.org/10.1021/acs.chemrev.8b00803	journal	August 2019
Machine Learning Configuration Interaction Coe, J. P. Journal of Chemical Theory and Computation, Vol. 14, Issue 11 https://doi.org/10.1021/acs.jctc.8b00849	journal	October 2018
Machine Learning Configuration Interaction for ab Initio Potential Energy Curves Coe, Jeremy P. Journal of Chemical Theory and Computation, Vol. 15, Issue 11 https://doi.org/10.1021/acs.jctc.9b00828	journal	October 2019
A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons Stair, Nicholas H.; Huang, Renke; Evangelista, Francesco A. Journal of Chemical Theory and Computation, Vol. 16, Issue 4 https://doi.org/10.1021/acs.jctc.9b01125	journal	February 2020
High Accuracy ab Initio Calculations of Rotational–Vibrational Levels of the HCN/HNC System Makhnev, Vladimir Yu.; Kyuberis, Aleksandra A.; Zobov, Nikolai F. The Journal of Physical Chemistry A, Vol. 122, Issue 5 https://doi.org/10.1021/acs.jpca.7b10483	journal	January 2018
The Shape of Full Configuration Interaction to Come Eriksen, Janus J. The Journal of Physical Chemistry Letters, Vol. 12, Issue 1 https://doi.org/10.1021/acs.jpclett.0c03225	journal	December 2020
A Combined Selected Configuration Interaction and Many-Body Treatment of Static and Dynamical Correlation in Oligoacenes Schriber, Jeffrey B.; Hannon, Kevin P.; Evangelista, Francesco A. arXiv https://doi.org/10.48550/arxiv.1808.09403	preprint	January 2018
Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime Eriksen, Janus J.; Gauss, Jürgen arXiv https://doi.org/10.48550/arxiv.1905.02786	text	January 2019
Semiclassical Dispersion Corrections efficiently improve Multi-Configurational Theory with Short-Range Density-Functional Dynamic Correlation Stein, Christopher J.; Reiher, Markus arXiv https://doi.org/10.48550/arxiv.1908.08604	text	January 2019
Generalized Many-Body Expanded Full Configuration Interaction Theory Eriksen, Janus J.; Gauss, Jürgen arXiv https://doi.org/10.48550/arxiv.1910.03527	text	January 2019
CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method Levine, Daniel S.; Hait, Diptarka; Tubman, Norm M. arXiv https://doi.org/10.48550/arxiv.1912.08379	text	January 2019
Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget Li, Yingzhou; Lu, Jianfeng arXiv https://doi.org/10.48550/arxiv.2004.04205	text	January 2020
Externally corrected CCSD with renormalized perturbative triples (R-ecCCSD(T)) and density matrix renormalization group and selected configuration interaction external sources Lee, Seunghoon; Zhai, Huanchen; Sharma, Sandeep arXiv https://doi.org/10.48550/arxiv.2102.12703	preprint	January 2021

Similar Records

A deterministic alternative to the full configuration interaction quantum Monte Carlo method

Journal Article · Thu Jul 28 00:00:00 EDT 2016 · Journal of Chemical Physics · OSTI ID:1565479

Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; +2 more

Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application

Journal Article · Thu May 14 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1565479

Kersten, J. A. F.; Smart, Simon D.; Spencer, J. S.; +2 more

Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation

Journal Article · Fri Oct 20 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1565479

Lehtola, Susi; Tubman, Norm M.; Whaley, K. Birgitta; +1 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: A deterministic alternative to the full configuration interaction quantum Monte Carlo method

Citation Formats

References (63)

Cited By (46)

Similar Records

Related Subjects