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Title: A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo

Abstract

Abstract We present a discussion of recent progress in excited‐state‐specific quantum chemistry and quantum Monte Carlo alongside a demonstration of how a combination of methods from these two fields can offer reliably accurate excited state predictions across singly excited, doubly excited, and charge transfer states. Both of these fields have seen important advances supporting excited state simulation in recent years, including the introduction of more effective excited‐state‐specific optimization methods, improved handling of complicated wave function forms, and ways of explicitly balancing the quality of wave functions for ground and excited states. To emphasize the promise that exists at this intersection, we provide demonstrations using a combination of excited‐state‐specific complete active space self‐consistent field theory, selected configuration interaction, and state‐specific variance minimization. These demonstrations show that combining excited‐state‐specific quantum chemistry and variational Monte Carlo can be more reliably accurate than either equation of motion coupled cluster theory or multi‐reference perturbation theory, and that it can offer new clarity in cases where existing high‐level methods do not agree. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry

Authors:
ORCiD logo [1]; ORCiD logo [2]
+ Show Author Affiliations
  1. Department of Physics University of California Berkeley Berkeley California USA
  2. Department of Chemistry University of California Berkeley Berkeley California USA, Chemical Sciences Division, Lawrence Berkeley National Laboratory Berkeley California USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1995917
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Wiley Interdisciplinary Reviews: Computational Molecular Science
Additional Journal Information:
Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Volume: 13 Journal Issue: 5; Journal ID: ISSN 1759-0876
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Otis, Leon, and Neuscamman, Eric. A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo. United States: N. p., 2023. Web. doi:10.1002/wcms.1659.
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Otis, Leon, & Neuscamman, Eric. A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo. United States. https://doi.org/10.1002/wcms.1659
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Otis, Leon, and Neuscamman, Eric. Thu . "A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo". United States. https://doi.org/10.1002/wcms.1659.
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@article{osti_1995917,
title = {A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo},
author = {Otis, Leon and Neuscamman, Eric},
abstractNote = {Abstract We present a discussion of recent progress in excited‐state‐specific quantum chemistry and quantum Monte Carlo alongside a demonstration of how a combination of methods from these two fields can offer reliably accurate excited state predictions across singly excited, doubly excited, and charge transfer states. Both of these fields have seen important advances supporting excited state simulation in recent years, including the introduction of more effective excited‐state‐specific optimization methods, improved handling of complicated wave function forms, and ways of explicitly balancing the quality of wave functions for ground and excited states. To emphasize the promise that exists at this intersection, we provide demonstrations using a combination of excited‐state‐specific complete active space self‐consistent field theory, selected configuration interaction, and state‐specific variance minimization. These demonstrations show that combining excited‐state‐specific quantum chemistry and variational Monte Carlo can be more reliably accurate than either equation of motion coupled cluster theory or multi‐reference perturbation theory, and that it can offer new clarity in cases where existing high‐level methods do not agree. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry},
doi = {10.1002/wcms.1659},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = 5,
volume = 13,
place = {United States},
year = {Thu Feb 09 00:00:00 EST 2023},
month = {Thu Feb 09 00:00:00 EST 2023}
}
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A Generalized Variational Principle with Applications to Excited State Mean Field Theory
journal, February 2020

  • Shea, Jacqueline A. R.; Gwin, Elise; Neuscamman, Eric
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 3
  • DOI: 10.1021/acs.jctc.9b01105

A deterministic alternative to the full configuration interaction quantum Monte Carlo method
journal, July 2016

  • Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.
  • The Journal of Chemical Physics, Vol. 145, Issue 4
  • DOI: 10.1063/1.4955109

Disentanglement of triplet and singlet states of azobenzene: direct EELS detection and QMC modeling
journal, January 2011

  • Dubecký, M.; Derian, R.; Horváthová, L.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 47
  • DOI: 10.1039/c1cp22520k

Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space
journal, April 2017

  • Goetz, Brett Van Der; Neuscamman, Eric
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 5
  • DOI: 10.1021/acs.jctc.7b00158

A hybrid approach to excited-state-specific variational Monte Carlo and doubly excited states
journal, December 2020

  • Otis, Leon; Craig, Isabel; Neuscamman, Eric
  • The Journal of Chemical Physics, Vol. 153, Issue 23
  • DOI: 10.1063/5.0024572

Benchmarks of electronically excited states: Basis set effects on CASPT2 results
journal, November 2010

  • Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.
  • The Journal of Chemical Physics, Vol. 133, Issue 17
  • DOI: 10.1063/1.3499598

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules
journal, January 2020

  • Loos, Pierre-François; Lipparini, Filippo; Boggio-Pasqua, Martial
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 3
  • DOI: 10.1021/acs.jctc.9b01216

Generalized Lanczos algorithm for variational quantum Monte Carlo
journal, June 2001

Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment
journal, September 2012

  • Watson, Mark A.; Chan, Garnet Kin-Lic
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 11
  • DOI: 10.1021/ct300591z

An MS-CASPT2 Calculation of the Excited Electronic States of an Axial Difluoroborondipyrromethene (BODIPY) Dimer
journal, June 2018

  • Wen, Jin; Han, Bowen; Havlas, Zdeněk
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 8
  • DOI: 10.1021/acs.jctc.8b00136

Half-Projected σ Self-Consistent Field For Electronic Excited States
journal, April 2019

  • Ye, Hong-Zhou; Van Voorhis, Troy
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 5
  • DOI: 10.1021/acs.jctc.8b01224

Direct optimization method to study constrained systems within density-functional theory
journal, August 2005

Projector Quantum Monte Carlo Method for Nonlinear Wave Functions
journal, April 2017

Quantum Monte Carlo and Related Approaches
journal, December 2011

  • Austin, Brian M.; Zubarev, Dmitry Yu.; Lester, William A.
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr2001564

QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
journal, April 2018

  • Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.
  • Journal of Physics: Condensed Matter, Vol. 30, Issue 19
  • DOI: 10.1088/1361-648X/aab9c3

An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation
journal, May 2017

  • Rangel, Tonatiuh; Hamed, Samia M.; Bruneval, Fabien
  • The Journal of Chemical Physics, Vol. 146, Issue 19
  • DOI: 10.1063/1.4983126

Multideterminant Wave Functions in Quantum Monte Carlo
journal, June 2012

  • Morales, Miguel A.; McMinis, Jeremy; Clark, Bryan K.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 7
  • DOI: 10.1021/ct3003404

Improved Speed and Scaling in Orbital Space Variational Monte Carlo
journal, November 2018

  • Sabzevari, Iliya; Sharma, Sandeep
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 12
  • DOI: 10.1021/acs.jctc.8b00780

Full optimization of Jastrow–Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
journal, May 2008

  • Toulouse, Julien; Umrigar, C. J.
  • The Journal of Chemical Physics, Vol. 128, Issue 17
  • DOI: 10.1063/1.2908237

Using perturbatively selected configuration interaction in quantum Monte Carlo calculations
journal, September 2013

  • Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel
  • Canadian Journal of Chemistry, Vol. 91, Issue 9
  • DOI: 10.1139/cjc-2013-0017

Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane
journal, October 2007

  • Cordova, Felipe; Doriol, L. Joubert; Ipatov, Andrei
  • The Journal of Chemical Physics, Vol. 127, Issue 16
  • DOI: 10.1063/1.2786997

Zero-variance zero-bias principle for observables in quantum Monte Carlo: Application to forces
journal, November 2003

  • Assaraf, Roland; Caffarel, Michel
  • The Journal of Chemical Physics, Vol. 119, Issue 20
  • DOI: 10.1063/1.1621615

Selected configuration interaction dressed by perturbation
journal, August 2018

  • Garniron, Yann; Scemama, Anthony; Giner, Emmanuel
  • The Journal of Chemical Physics, Vol. 149, Issue 6
  • DOI: 10.1063/1.5044503

Optimized Jastrow–Slater wave functions for ground and excited states: Application to the lowest states of ethene
journal, June 2004

  • Schautz, Friedemann; Filippi, Claudia
  • The Journal of Chemical Physics, Vol. 120, Issue 23
  • DOI: 10.1063/1.1752881

Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
journal, June 2013

  • Kurashige, Yuki; Chan, Garnet Kin-Lic; Yanai, Takeshi
  • Nature Chemistry, Vol. 5, Issue 8
  • DOI: 10.1038/nchem.1677

Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
journal, October 2020

  • Hait, Diptarka; Haugen, Eric A.; Yang, Zheyue
  • The Journal of Chemical Physics, Vol. 153, Issue 13
  • DOI: 10.1063/5.0018833

Core excitations with excited state mean field and perturbation theory
journal, October 2020

  • Garner, Scott M.; Neuscamman, Eric
  • The Journal of Chemical Physics, Vol. 153, Issue 15
  • DOI: 10.1063/5.0020595

N 5 -Scaling Excited-State-Specific Perturbation Theory
journal, August 2020

  • Clune, Rachel; Shea, Jacqueline A. R.; Neuscamman, Eric
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 10
  • DOI: 10.1021/acs.jctc.0c00308

Benchmarking Coupled Cluster Methods on Valence Singlet Excited States
journal, July 2014

  • Kánnár, Dániel; Szalay, Péter G.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 9
  • DOI: 10.1021/ct500495n

High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states
journal, August 2000

Quantum Monte Carlo for electronic excitations of free-base porphyrin
journal, February 2004

  • Aspuru-Guzik, Alán; El Akramine, Ouafae; Grossman, Jeffrey C.
  • The Journal of Chemical Physics, Vol. 120, Issue 7
  • DOI: 10.1063/1.1646356

Computing forces with quantum Monte Carlo
journal, September 2000

  • Assaraf, Roland; Caffarel, Michel
  • The Journal of Chemical Physics, Vol. 113, Issue 10
  • DOI: 10.1063/1.1286598

Taming the fixed-node error in diffusion Monte Carlo via range separation
journal, November 2020

  • Scemama, Anthony; Giner, Emmanuel; Benali, Anouar
  • The Journal of Chemical Physics, Vol. 153, Issue 17
  • DOI: 10.1063/5.0026324

Solving the quantum many-body problem with artificial neural networks
journal, February 2017

Excited State Specific Multi-Slater Jastrow Wave Functions
journal, January 2019

  • Pineda Flores, Sergio D.; Neuscamman, Eric
  • The Journal of Physical Chemistry A, Vol. 123, Issue 8
  • DOI: 10.1021/acs.jpca.8b10671

Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo
journal, May 2016

  • Filippi, Claudia; Assaraf, Roland; Moroni, Saverio
  • The Journal of Chemical Physics, Vol. 144, Issue 19
  • DOI: 10.1063/1.4948778

Recent developments in the general atomic and molecular electronic structure system
journal, April 2020

  • Barca, Giuseppe M. J.; Bertoni, Colleen; Carrington, Laura
  • The Journal of Chemical Physics, Vol. 152, Issue 15
  • DOI: 10.1063/5.0005188

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
journal, April 2017

A new generation of effective core potentials for correlated calculations
journal, December 2017

  • Bennett, M. Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani
  • The Journal of Chemical Physics, Vol. 147, Issue 22
  • DOI: 10.1063/1.4995643

Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study
journal, October 2008

  • Beaudet, Todd D.; Casula, Michele; Kim, Jeongnim
  • The Journal of Chemical Physics, Vol. 129, Issue 16
  • DOI: 10.1063/1.2987716

Accurate nonrelativistic ground-state energies of 3 d transition metal atoms
journal, December 2014

  • Scemama, A.; Applencourt, T.; Giner, E.
  • The Journal of Chemical Physics, Vol. 141, Issue 24
  • DOI: 10.1063/1.4903985

Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory
journal, March 2010

  • Valsson, Omar; Filippi, Claudia
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 4
  • DOI: 10.1021/ct900692y

Communication: A mean field platform for excited state quantum chemistry
journal, August 2018

  • Shea, Jacqueline A. R.; Neuscamman, Eric
  • The Journal of Chemical Physics, Vol. 149, Issue 8
  • DOI: 10.1063/1.5045056

Improving Excited-State Potential Energy Surfaces via Optimal Orbital Shapes
journal, September 2020

  • Tran, Lan Nguyen; Neuscamman, Eric
  • The Journal of Physical Chemistry A, Vol. 124, Issue 40
  • DOI: 10.1021/acs.jpca.0c07593

Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution
journal, June 2017

  • Blunt, N. S.; Booth, George H.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 146, Issue 24
  • DOI: 10.1063/1.4986963

Adaptive multiconfigurational wave functions
journal, March 2014

  • Evangelista, Francesco A.
  • The Journal of Chemical Physics, Vol. 140, Issue 12
  • DOI: 10.1063/1.4869192

Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo
journal, October 2017

  • Robinson, Paul J.; Pineda Flores, Sergio D.; Neuscamman, Eric
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.5008743

A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo
journal, May 2017

  • Zhao, Luning; Neuscamman, Eric
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 6
  • DOI: 10.1021/acs.jctc.7b00119

Backflow Transformations via Neural Networks for Quantum Many-Body Wave Functions
journal, June 2019

Quantum Monte Carlo for the x-ray absorption spectrum of pyrrole at the nitrogen K-edge
journal, April 2012

  • Zubarev, Dmitry Yu.; Austin, Brian M.; Lester, William A.
  • The Journal of Chemical Physics, Vol. 136, Issue 14
  • DOI: 10.1063/1.3700803

QC-DMRG study of the ionic-neutral curve crossing of LiF
journal, July 2003

Krylov-Projected Quantum Monte Carlo Method
journal, July 2015

Charge transfer in time-dependent density functional theory
journal, September 2017

Geminal wave functions with Jastrow correlation: A first application to atoms
journal, October 2003

  • Casula, Michele; Sorella, Sandro
  • The Journal of Chemical Physics, Vol. 119, Issue 13
  • DOI: 10.1063/1.1604379

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method
journal, February 2020

  • Levine, Daniel S.; Hait, Diptarka; Tubman, Norm M.
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 4
  • DOI: 10.1021/acs.jctc.9b01255

Excited state mean-field theory without automatic differentiation
journal, May 2020

  • Zhao, Luning; Neuscamman, Eric
  • The Journal of Chemical Physics, Vol. 152, Issue 20
  • DOI: 10.1063/5.0003438

Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls
journal, April 2013

  • Valsson, Omar; Campomanes, Pablo; Tavernelli, Ivano
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 5
  • DOI: 10.1021/ct3010408

Ab initio solution of the many-electron Schrödinger equation with deep neural networks
journal, September 2020

Zero-Variance Principle for Monte Carlo Algorithms
journal, December 1999

Solvent Effects on Excited-State Structures: A Quantum Monte Carlo and Density Functional Study
journal, November 2014

  • Guareschi, Riccardo; Floris, Franca Maria; Amovilli, Claudio
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 12
  • DOI: 10.1021/ct500723s

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) †
journal, December 2008

  • Gilbert, Andrew T. B.; Besley, Nicholas A.; Gill, Peter M. W.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 50
  • DOI: 10.1021/jp801738f

Framework for constructing generic Jastrow correlation factors
journal, September 2012

Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadiene
journal, July 2001

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
journal, April 2015

  • Zen, Andrea; Luo, Ye; Mazzola, Guglielmo
  • The Journal of Chemical Physics, Vol. 142, Issue 14
  • DOI: 10.1063/1.4917171

Quantum Monte Carlo simulations of solids
journal, January 2001

A quadratically convergent MCSCF method for the simultaneous optimization of several states
journal, May 1981

  • Werner, Hans‐Joachim; Meyer, Wilfried
  • The Journal of Chemical Physics, Vol. 74, Issue 10
  • DOI: 10.1063/1.440892

Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo
journal, November 2012

  • Booth, George H.; Chan, Garnet Kin-Lic
  • The Journal of Chemical Physics, Vol. 137, Issue 19
  • DOI: 10.1063/1.4766327

A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene. The character of the 1 1 B u (V) state revisited
journal, April 2004

  • Dallos, Michal; Lischka, Hans
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 112, Issue 1
  • DOI: 10.1007/s00214-003-0557-9

Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes
journal, December 2008

  • Lawson, John W.; Bauschlicher, Charles W.; Toulouse, Julien
  • Chemical Physics Letters, Vol. 466, Issue 4-6
  • DOI: 10.1016/j.cplett.2008.10.066

Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions
journal, February 2015

  • Lüchow, Arne; Sturm, Alexander; Schulte, Christoph
  • The Journal of Chemical Physics, Vol. 142, Issue 8
  • DOI: 10.1063/1.4909554

Optimization of Ground- and Excited-State Wave Functions and van der Waals Clusters
journal, July 2001

Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm
journal, December 2011

  • Clark, Bryan K.; Morales, Miguel A.; McMinis, Jeremy
  • The Journal of Chemical Physics, Vol. 135, Issue 24
  • DOI: 10.1063/1.3665391

Excited-State Diffusion Monte Carlo Calculations: A Simple and Efficient Two-Determinant Ansatz
journal, November 2018

  • Blunt, Nick S.; Neuscamman, Eric
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 1
  • DOI: 10.1021/acs.jctc.8b00879

Accuracy of electronic wave functions in quantum Monte Carlo: The effect of high-order correlations
journal, August 1997

  • Huang, Chien-Jung; Umrigar, C. J.; Nightingale, M. P.
  • The Journal of Chemical Physics, Vol. 107, Issue 8
  • DOI: 10.1063/1.474658

The accuracy of ab initio molecular geometries for systems containing second-row atoms
journal, November 2005

  • Coriani, Sonia; Marchesan, Domenico; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 123, Issue 18
  • DOI: 10.1063/1.2104387

On the computation of excited states with MCSCF methods
journal, February 2008

Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow–Slater Expansions
journal, October 2017

  • Assaraf, Roland; Moroni, S.; Filippi, Claudia
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 11
  • DOI: 10.1021/acs.jctc.7b00648

Energy Derivatives in Real-Space Diffusion Monte Carlo
journal, December 2021

  • van Rhijn, Jesse; Filippi, Claudia; De Palo, Stefania
  • Journal of Chemical Theory and Computation, Vol. 18, Issue 1
  • DOI: 10.1021/acs.jctc.1c00496

Symmetry-Projected Jastrow Mean-Field Wave Function in Variational Monte Carlo
journal, April 2019

Density Functional Extension to Excited-State Mean-Field Theory
journal, November 2019

  • Zhao, Luning; Neuscamman, Eric
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 1
  • DOI: 10.1021/acs.jctc.9b00530

Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water
journal, January 2014

  • Floris, Franca Maria; Filippi, Claudia; Amovilli, Claudio
  • The Journal of Chemical Physics, Vol. 140, Issue 3
  • DOI: 10.1063/1.4861429

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
journal, June 2018

  • Loos, Pierre-François; Scemama, Anthony; Blondel, Aymeric
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 8
  • DOI: 10.1021/acs.jctc.8b00406

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
journal, August 2008

  • Tiago, Murilo L.; Kent, P. R. C.; Hood, Randolph Q.
  • The Journal of Chemical Physics, Vol. 129, Issue 8
  • DOI: 10.1063/1.2973627

Excited states in variational Monte Carlo using a penalty method
journal, January 2021

  • Pathak, Shivesh; Busemeyer, Brian; Rodrigues, João N. B.
  • The Journal of Chemical Physics, Vol. 154, Issue 3
  • DOI: 10.1063/5.0030949

Study of Dispersion Forces with Quantum Monte Carlo: Toward a Continuum Model for Solvation
journal, January 2015

  • Amovilli, Claudio; Floris, Franca Maria
  • The Journal of Physical Chemistry A, Vol. 119, Issue 21
  • DOI: 10.1021/jp510072n

Alternative sampling for variational quantum Monte Carlo
journal, January 2008

Heavy-tailed random error in quantum Monte Carlo
journal, January 2008

Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
journal, March 2020

  • Tubman, Norm M.; Freeman, C. Daniel; Levine, Daniel S.
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 4
  • DOI: 10.1021/acs.jctc.8b00536

An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo
journal, January 2020

  • Sabzevari, Iliya; Mahajan, Ankit; Sharma, Sandeep
  • The Journal of Chemical Physics, Vol. 152, Issue 2
  • DOI: 10.1063/1.5125803

Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
journal, August 2003

  • Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 119, Issue 6
  • DOI: 10.1063/1.1590951

A theoretical study of the electronic spectrum of thiophene
journal, August 1993

QUESTDB : A database of highly accurate excitation energies for the electronic structure community
journal, February 2021

  • Véril, Mickaël; Scemama, Anthony; Caffarel, Michel
  • WIREs Computational Molecular Science, Vol. 11, Issue 5
  • DOI: 10.1002/wcms.1517

Quantum Monte Carlo study of the first-row atoms and ions
journal, February 2011

  • Seth, P.; Ríos, P. López; Needs, R. J.
  • The Journal of Chemical Physics, Vol. 134, Issue 8
  • DOI: 10.1063/1.3554625

Optimized trial wave functions for quantum Monte Carlo calculations
journal, April 1988

Excited states from quantum Monte Carlo in the basis of Slater determinants
journal, November 2014

  • Humeniuk, Alexander; Mitrić, Roland
  • The Journal of Chemical Physics, Vol. 141, Issue 19
  • DOI: 10.1063/1.4901020

Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches
journal, December 2011

  • Filippi, Claudia; Buda, Francesco; Guidoni, Leonardo
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 1
  • DOI: 10.1021/ct200704k

Variational Excitations in Real Solids: Optical Gaps and Insights into Many-Body Perturbation Theory
journal, July 2019

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