Excited State Specific Multi-Slater Jastrow Wave Functions

Pineda Flores, Sergio D.; Neuscamman, Eric

doi:10.1021/acs.jpca.8b10671

Title: Excited State Specific Multi-Slater Jastrow Wave Functions

Journal Article · 31 January 2019 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI: https://doi.org/10.1021/acs.jpca.8b10671 · OSTI ID:1571973

Pineda Flores, Sergio D. ^[1];

^[2]

Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division

We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods and selective configuration interaction, to create multi-Slater Jastrow wave function approximations that are optimized for individual excited states. In addition to the Jastrow variables and linear expansion coefficients, this optimization includes state-specific orbital relaxations in order to avoid the compromises necessary in state-averaged approaches. Here, we demonstrate that, when combined with variance matching to help balance the quality of the approximation across different states, this approach delivers accurate excitation energies even when very modest multi-Slater expansions are used. Intriguingly, this accuracy is maintained even when we study a difficult chlorine-anion-to-π* charge transfer in which traditional state-averaged multireference methods must contend with different states that require drastically different orbital relaxations.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; NA0003864

OSTI ID:: 1571973

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 8 Vol. 123; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (58)

Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules Mishra, Amaresh; Fischer, Markus K. R.; Bäuerle, Peter Angewandte Chemie International Edition, Vol. 48, Issue 14 https://doi.org/10.1002/anie.200804709	journal	March 2009
Polymerization and preliminary X-ray analysis of 1,3,5,7-tetrathiocane (tetra-thioformaldehyde) Russo, Mario; Mortillaro, Luigi; Checchi, Carlo De Journal of Polymer Science Part B: Polymer Letters, Vol. 3, Issue 6 https://doi.org/10.1002/pol.1965.110030616	journal	June 1965
Molpro: a general-purpose quantum chemistry program package: Molpro Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.82	journal	July 2011
On a variational method for determining excited state wave functions Messmer, Richard P. Theoretica Chimica Acta, Vol. 14, Issue 4 https://doi.org/10.1007/BF00527113	journal	January 1969
Variational principle for excited states: Exact formulation and other extensions Choi, Jong H.; Lebeda, Charles F.; Messmer, Richard P. Chemical Physics Letters, Vol. 5, Issue 8 https://doi.org/10.1016/0009-2614(70)85120-X	journal	June 1970
Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited Roos, Björn O.; Andersson, Kerstin Chemical Physics Letters, Vol. 245, Issue 2-3 https://doi.org/10.1016/0009-2614(95)01010-7	journal	October 1995
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) Ghigo, Giovanni; Roos, Björn O.; Malmqvist, Per-Åke Chemical Physics Letters, Vol. 396, Issue 1-3 https://doi.org/10.1016/j.cplett.2004.08.032	journal	September 2004
Schiff bases: A short review of their antimicrobial activities da Silva, Cleiton M.; da Silva, Daniel L.; Modolo, Luzia V. Journal of Advanced Research, Vol. 2, Issue 1 https://doi.org/10.1016/j.jare.2010.05.004	journal	January 2011
Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling Holmes, Adam A.; Tubman, Norm M.; Umrigar, C. J. Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00407	journal	August 2016
An Efficient Variational Principle for the Direct Optimization of Excited States Zhao, Luning; Neuscamman, Eric Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00508	journal	July 2016
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory Sharma, Sandeep; Holmes, Adam A.; Jeanmairet, Guillaume Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.6b01028	journal	March 2017
A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo Zhao, Luning; Neuscamman, Eric Journal of Chemical Theory and Computation, Vol. 13, Issue 6 https://doi.org/10.1021/acs.jctc.7b00119	journal	May 2017
Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow–Slater Expansions Assaraf, Roland; Moroni, S.; Filippi, Claudia Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00648	journal	October 2017
Size Consistent Excited States via Algorithmic Transformations between Variational Principles Shea, Jacqueline A. R.; Neuscamman, Eric Journal of Chemical Theory and Computation, Vol. 13, Issue 12 https://doi.org/10.1021/acs.jctc.7b00923	journal	November 2017
Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo Dash, Monika; Moroni, Saverio; Scemama, Anthony Journal of Chemical Theory and Computation, Vol. 14, Issue 8 https://doi.org/10.1021/acs.jctc.8b00393	journal	June 2018
Excited-State Diffusion Monte Carlo Calculations: A Simple and Efficient Two-Determinant Ansatz Blunt, Nick S.; Neuscamman, Eric Journal of Chemical Theory and Computation, Vol. 15, Issue 1 https://doi.org/10.1021/acs.jctc.8b00879	journal	November 2018
Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland ACS Central Science, Vol. 4, Issue 5 https://doi.org/10.1021/acscentsci.7b00586	journal	May 2018
Solar Fuels via Artificial Photosynthesis Gust, Devens; Moore, Thomas A.; Moore, Ana L. Accounts of Chemical Research, Vol. 42, Issue 12 https://doi.org/10.1021/ar900209b	journal	December 2009
Synthesis of Conjugated Polymers for Organic Solar Cell Applications Cheng, Yen-Ju; Yang, Sheng-Hsiung; Hsu, Chain-Shu Chemical Reviews, Vol. 109, Issue 11 https://doi.org/10.1021/cr900182s	journal	November 2009
Photoinduced Motions in Azo-Containing Polymers Natansohn, Almeria; Rochon, Paul Chemical Reviews, Vol. 102, Issue 11 https://doi.org/10.1021/cr970155y	journal	November 2002
Multideterminant Wave Functions in Quantum Monte Carlo Morales, Miguel A.; McMinis, Jeremy; Clark, Bryan K. Journal of Chemical Theory and Computation, Vol. 8, Issue 7 https://doi.org/10.1021/ct3003404	journal	June 2012
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) ^† Gilbert, Andrew T. B.; Besley, Nicholas A.; Gill, Peter M. W. The Journal of Physical Chemistry A, Vol. 112, Issue 50 https://doi.org/10.1021/jp801738f	journal	December 2008
Toward Solar Fuels: Photocatalytic Conversion of Carbon Dioxide to Hydrocarbons Roy, Somnath C.; Varghese, Oomman K.; Paulose, Maggie ACS Nano, Vol. 4, Issue 3 https://doi.org/10.1021/nn9015423	journal	February 2010
Inorganic nanostructures for photoelectrochemical and photocatalytic water splitting Osterloh, Frank E. Chem. Soc. Rev., Vol. 42, Issue 6 https://doi.org/10.1039/C2CS35266D	journal	January 2013
Excitations in photoactive molecules from quantum Monte Carlo Schautz, Friedemann; Buda, Francesco; Filippi, Claudia The Journal of Chemical Physics, Vol. 121, Issue 12 https://doi.org/10.1063/1.1777212	journal	September 2004
Energy-consistent pseudopotentials for quantum Monte Carlo calculations Burkatzki, M.; Filippi, C.; Dolg, M. The Journal of Chemical Physics, Vol. 126, Issue 23 https://doi.org/10.1063/1.2741534	journal	June 2007
Systematic optimization of long-range corrected hybrid density functionals Chai, Jeng-Da; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2834918	journal	February 2008
Full optimization of Jastrow–Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules Toulouse, Julien; Umrigar, C. J. The Journal of Chemical Physics, Vol. 128, Issue 17 https://doi.org/10.1063/1.2908237	journal	May 2008
Algorithmic differentiation and the calculation of forces by quantum Monte Carlo Sorella, Sandro; Capriotti, Luca The Journal of Chemical Physics, Vol. 133, Issue 23 https://doi.org/10.1063/1.3516208	journal	December 2010
Communication: Configuration interaction singles has a large systematic bias against charge-transfer states Subotnik, Joseph E. The Journal of Chemical Physics, Vol. 135, Issue 7 https://doi.org/10.1063/1.3627152	journal	August 2011
Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm Clark, Bryan K.; Morales, Miguel A.; McMinis, Jeremy The Journal of Chemical Physics, Vol. 135, Issue 24 https://doi.org/10.1063/1.3665391	journal	December 2011
Molecular dynamics in low-spin excited states Frank, Irmgard; Hutter, Jürg; Marx, Dominik The Journal of Chemical Physics, Vol. 108, Issue 10 https://doi.org/10.1063/1.475804	journal	March 1998
The Jastrow antisymmetric geminal power in Hilbert space: Theory, benchmarking, and application to a novel transition state Neuscamman, Eric The Journal of Chemical Physics, Vol. 139, Issue 19 https://doi.org/10.1063/1.4829835	journal	November 2013
Accurate nonrelativistic ground-state energies of 3 d transition metal atoms Scemama, A.; Applencourt, T.; Giner, E. The Journal of Chemical Physics, Vol. 141, Issue 24 https://doi.org/10.1063/1.4903985	journal	December 2014
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
Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo Clay, Raymond C.; Morales, Miguel A. The Journal of Chemical Physics, Vol. 142, Issue 23 https://doi.org/10.1063/1.4921984	journal	June 2015
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
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
Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo Filippi, Claudia; Assaraf, Roland; Moroni, Saverio The Journal of Chemical Physics, Vol. 144, Issue 19 https://doi.org/10.1063/1.4948778	journal	May 2016
A deterministic alternative to the full configuration interaction quantum Monte Carlo method Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y. The Journal of Chemical Physics, Vol. 145, Issue 4 https://doi.org/10.1063/1.4955109	journal	July 2016
Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo Blunt, N. S.; Neuscamman, Eric The Journal of Chemical Physics, Vol. 147, Issue 19 https://doi.org/10.1063/1.4998197	journal	November 2017
σ -SCF: A direct energy-targeting method to mean-field excited states Ye, Hong-Zhou; Welborn, Matthew; Ricke, Nathan D. The Journal of Chemical Physics, Vol. 147, Issue 21 https://doi.org/10.1063/1.5001262	journal	December 2017
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
Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes Scemama, Anthony; Benali, Anouar; Jacquemin, Denis The Journal of Chemical Physics, Vol. 149, Issue 3 https://doi.org/10.1063/1.5041327	journal	July 2018
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
Communication: A mean field platform for excited state quantum chemistry Shea, Jacqueline A. R.; Neuscamman, Eric The Journal of Chemical Physics, Vol. 149, Issue 8 https://doi.org/10.1063/1.5045056	journal	August 2018
The phototransduction machinery in the rod outer segment has a strong efficacy gradient Mazzolini, Monica; Facchetti, Giuseppe; Andolfi, Laura Proceedings of the National Academy of Sciences, Vol. 112, Issue 20 https://doi.org/10.1073/pnas.1423162112	journal	May 2015
Molecular dynamics in electronically excited states using time-dependent density functional theory Tavernelli *, Ivano; Röhrig, Ute F.; Rothlisberger, Ursula Molecular Physics, Vol. 103, Issue 6-8 https://doi.org/10.1080/00268970512331339378	journal	March 2005
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
`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
Heavy-tailed random error in quantum Monte Carlo Trail, J. R. Physical Review E, Vol. 77, Issue 1 https://doi.org/10.1103/PhysRevE.77.016703	journal	January 2008
Alternative sampling for variational quantum Monte Carlo Trail, J. R. Physical Review E, Vol. 77, Issue 1 https://doi.org/10.1103/PhysRevE.77.016704	journal	January 2008
Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions Umrigar, C. J.; Toulouse, Julien; Filippi, Claudia Physical Review Letters, Vol. 98, Issue 11 https://doi.org/10.1103/PhysRevLett.98.110201	journal	March 2007
Quantum Monte Carlo simulations of solids Foulkes, W. M. C.; Mitas, L.; Needs, R. J. Reviews of Modern Physics, Vol. 73, Issue 1 https://doi.org/10.1103/RevModPhys.73.33	journal	January 2001
Evaluating Derivatives Griewank, Andreas; Walther, Andrea https://doi.org/10.1137/1.9780898717761	book	January 2008
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
The Spectroscopy of Formaldehyde and Thioformaldehyde Clouthier, D. J.; Ramsay, D. A. Annual Review of Physical Chemistry, Vol. 34, Issue 1 https://doi.org/10.1146/annurev.pc.34.100183.000335	journal	October 1983
Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space Krylov, Anna I. Annual Review of Physical Chemistry, Vol. 59, Issue 1 https://doi.org/10.1146/annurev.physchem.59.032607.093602	journal	May 2008

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Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries Dash, Monika; Feldt, Jonas; Moroni, Saverio Journal of Chemical Theory and Computation, Vol. 15, Issue 9 https://doi.org/10.1021/acs.jctc.9b00476	journal	July 2019
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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

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