Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo

Clay, Raymond C.; Morales, Miguel A.

doi:10.1063/1.4921984

Title: Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo

Authors:

Clay, Raymond C. ^[1]; Morales, Miguel A. ^[2]

University of Illinois, Urbana, Illinois 61821, USA; Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, USA
Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, USA

Publication Date:: Sun Jun 21 00:00:00 EDT 2015

Research Org.:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1234620

Alternate Identifier(s):: OSTI ID: 1228634

Report Number(s):: LLNL-JRNL-667217
Journal ID: ISSN 0021-9606

Grant/Contract Number:: AC52-07NA27344; AC52-07NA27344U

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 142; Journal Issue: 23; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUMM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE

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                    Clay, Raymond C., and Morales, Miguel A. Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4921984.

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                    Clay, Raymond C., & Morales, Miguel A. Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo.  United States.  https://doi.org/10.1063/1.4921984

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                    Clay, Raymond C., and Morales, Miguel A. Sun .  
"Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo".  United States.  https://doi.org/10.1063/1.4921984.  https://www.osti.gov/servlets/purl/1234620.

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@article{osti_1234620,

  title        = {Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo},

  author       = {Clay, Raymond C. and Morales, Miguel A.},

  abstractNote = {},

  doi          = {10.1063/1.4921984},

  journal      = {Journal of Chemical Physics},

  number       = 23,

  volume       = 142,

  place        = {United States},

  year         = {Sun Jun 21 00:00:00 EDT 2015},

  month        = {Sun Jun 21 00:00:00 EDT 2015}

}

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https://doi.org/10.1063/1.4921984

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Works referencing / citing this record:

Review on Simulation Models for Materials and Biomolecular Study and Design
book, July 2017

Taft, Carlton Anthony; Canchaya, Jose Gabriel Solano
Recent Advances in Complex Functional Materials
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The transition to the metallic state in low density hydrogen
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McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.
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Using local operator fluctuations to identify wave function improvements
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The Transition to the Metallic State in Low Density Hydrogen
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arXiv
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QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
text, January 2018

Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D.
arXiv
DOI: 10.48550/arxiv.1802.06922

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Title: Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Pfaffian Pairing Wave Functions in Electronic-Structure Quantum Monte Carlo Simulations journal, April 2006

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

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Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods journal, November 2004

A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo journal, January 2011

First Principles Methods: A Perspective from Quantum Monte Carlo journal, December 2013

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How Important is Orbital Choice in Single-Determinant Diffusion Quantum Monte Carlo Calculations? journal, June 2012

Quantum Monte Carlo applied to solids journal, December 2013

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Energy-consistent pseudopotentials for quantum Monte Carlo calculations journal, June 2007

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Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials journal, May 2010

Compression algorithm for multideterminant wave functions journal, February 2014

Optimization of a multideterminant wave function for quantum Monte Carlo: Li 2 ( X 1 Σ + g ) journal, February 1992

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

Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions journal, October 1997

Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions journal, March 2007

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions journal, November 2008

Size-Extensive Wave Functions for Quantum Monte Carlo: A Linear Scaling Generalized Valence Bond Approach journal, May 2012

Systematic Reduction of Sign Errors in Many-Body Calculations of Atoms and Molecules journal, May 2010

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations book, January 1987

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space journal, January 2009

General atomic and molecular electronic structure system journal, November 1993

MP2 energy evaluation by direct methods journal, December 1988

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy journal, September 2013

Hybrid algorithms in quantum Monte Carlo journal, December 2012

Optimization of quantum Monte Carlo wave functions by energy minimization journal, February 2007

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation journal, January 1997

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit journal, November 2007

Towards an assessment of the accuracy of density functional theory for first principles simulations of water journal, January 2004

Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo journal, January 2010

Energies of the first row atoms from quantum Monte Carlo journal, June 2007

Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods journal, August 2011

Approaching chemical accuracy with quantum Monte Carlo journal, March 2012

Advances in electronic structure theory book, January 2005

Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations journal, October 2008

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

Multideterminant Wave Functions in Quantum Monte Carlo journal, June 2012

Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals journal, September 2010

Review on Simulation Models for Materials and Biomolecular Study and Design book, July 2017

The transition to the metallic state in low density hydrogen journal, November 2015

Using local operator fluctuations to identify wave function improvements journal, July 2016

The Transition to the Metallic State in Low Density Hydrogen preprint, January 2013

Using Local Operator Fluctuations to Identify Wave Function Improvements text, January 2015

QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids text, January 2018

Generalized Gradient Approximation Made Simple
journal, October 1996

Pfaffian Pairing Wave Functions in Electronic-Structure Quantum Monte Carlo Simulations
journal, April 2006

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

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

Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods
journal, November 2004

A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo
journal, January 2011

First Principles Methods: A Perspective from Quantum Monte Carlo
journal, December 2013

Quantum Monte Carlo simulations of solids
journal, January 2001

How Important is Orbital Choice in Single-Determinant Diffusion Quantum Monte Carlo Calculations?
journal, June 2012

Quantum Monte Carlo applied to solids
journal, December 2013

A fast and efficient algorithm for Slater determinant updates in quantum Monte Carlo simulations
journal, May 2009

Energy-consistent pseudopotentials for quantum Monte Carlo calculations
journal, June 2007

Correlated geminal wave function for molecules: An efficient resonating valence bond approach
journal, October 2004

Bonding Conundrums in the C ₂ Molecule: A Valence Bond Study
journal, December 2010

Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials
journal, May 2010

Compression algorithm for multideterminant wave functions
journal, February 2014

Optimization of a multideterminant wave function for quantum Monte Carlo: Li ₂ ( X ¹ Σ ⁺ _g )
journal, February 1992

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

Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions
journal, October 1997

Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions
journal, March 2007

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
journal, November 2008

Size-Extensive Wave Functions for Quantum Monte Carlo: A Linear Scaling Generalized Valence Bond Approach
journal, May 2012

Systematic Reduction of Sign Errors in Many-Body Calculations of Atoms and Molecules
journal, May 2010

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations
book, January 1987

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
journal, January 2009

General atomic and molecular electronic structure system
journal, November 1993

MP2 energy evaluation by direct methods
journal, December 1988

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
journal, September 2013

Hybrid algorithms in quantum Monte Carlo
journal, December 2012

Optimization of quantum Monte Carlo wave functions by energy minimization
journal, February 2007

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
journal, January 1997

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
journal, November 2007

Towards an assessment of the accuracy of density functional theory for first principles simulations of water
journal, January 2004

Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
journal, January 2010

Energies of the first row atoms from quantum Monte Carlo
journal, June 2007

Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods
journal, August 2011

Approaching chemical accuracy with quantum Monte Carlo
journal, March 2012

Advances in electronic structure theory
book, January 2005

Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations
journal, October 2008

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

Multideterminant Wave Functions in Quantum Monte Carlo
journal, June 2012

Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
journal, September 2010

Review on Simulation Models for Materials and Biomolecular Study and Design
book, July 2017

The transition to the metallic state in low density hydrogen
journal, November 2015

Using local operator fluctuations to identify wave function improvements
journal, July 2016

The Transition to the Metallic State in Low Density Hydrogen
preprint, January 2013

Using Local Operator Fluctuations to Identify Wave Function Improvements
text, January 2015

QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
text, January 2018