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Title: Communication: Variation after response in quantum Monte Carlo

Authors:
ORCiD logo [1]
  1. Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1306687
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 145 Journal Issue: 8; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Neuscamman, Eric. Communication: Variation after response in quantum Monte Carlo. United States: N. p., 2016. Web. doi:10.1063/1.4961686.
Neuscamman, Eric. Communication: Variation after response in quantum Monte Carlo. United States. doi:10.1063/1.4961686.
Neuscamman, Eric. Thu . "Communication: Variation after response in quantum Monte Carlo". United States. doi:10.1063/1.4961686.
@article{osti_1306687,
title = {Communication: Variation after response in quantum Monte Carlo},
author = {Neuscamman, Eric},
abstractNote = {},
doi = {10.1063/1.4961686},
journal = {The Journal of Chemical Physics},
number = 8,
volume = 145,
place = {United States},
year = {2016},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4961686

Citation Metrics:
Cited by: 5 works
Citation information provided by
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Works referenced in this record:

Resonating valence bond wave function with molecular orbitals: Application to first-row molecules
journal, October 2009

  • Marchi, Mariapia; Azadi, Sam; Casula, Michele
  • The Journal of Chemical Physics, Vol. 131, Issue 15
  • DOI: 10.1063/1.3249966

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters
journal, June 2012

  • Gillan, M. J.; Manby, F. R.; Towler, M. D.
  • The Journal of Chemical Physics, Vol. 136, Issue 24
  • DOI: 10.1063/1.4730035

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

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

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

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
journal, November 2005

  • Dreuw, Andreas; Head-Gordon, Martin
  • Chemical Reviews, Vol. 105, Issue 11
  • DOI: 10.1021/cr0505627

Systematic optimization of long-range corrected hybrid density functionals
journal, February 2008

  • Chai, Jeng-Da; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 128, Issue 8
  • DOI: 10.1063/1.2834918

Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states
journal, January 2014

  • Nakatani, Naoki; Wouters, Sebastian; Van Neck, Dimitri
  • The Journal of Chemical Physics, Vol. 140, Issue 2
  • DOI: 10.1063/1.4860375

Equation of Motion Theory for Excited States in Variational Monte Carlo and the Jastrow Antisymmetric Geminal Power in Hilbert Space
journal, July 2016

  • Zhao, Luning; Neuscamman, Eric
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00480

Size Consistency Error in the Antisymmetric Geminal Power Wave Function can be Completely Removed
journal, November 2012


Quantum Monte Carlo simulations of solids
journal, January 2001


Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation
journal, November 2013

  • Neuscamman, Eric
  • The Journal of Chemical Physics, Vol. 139, Issue 18
  • DOI: 10.1063/1.4829536

A dressed TDDFT treatment of the 21Ag states of butadiene and hexatriene
journal, May 2004


An Efficient Variational Principle for the Direct Optimization of Excited States
journal, July 2016

  • Zhao, Luning; Neuscamman, Eric
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00508

Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water
journal, June 2013

  • Alfè, D.; Bartók, A. P.; Csányi, G.
  • The Journal of Chemical Physics, Vol. 138, Issue 22
  • DOI: 10.1063/1.4810882

Post-matrix product state methods: To tangent space and beyond
journal, August 2013


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

  • Casula, Michele; Attaccalite, Claudio; Sorella, Sandro
  • The Journal of Chemical Physics, Vol. 121, Issue 15
  • DOI: 10.1063/1.1794632

An efficient internally contracted multiconfiguration–reference configuration interaction method
journal, November 1988

  • Werner, Hans‐Joachim; Knowles, Peter J.
  • The Journal of Chemical Physics, Vol. 89, Issue 9
  • DOI: 10.1063/1.455556

Communication: Configuration interaction singles has a large systematic bias against charge-transfer states
journal, August 2011

  • Subotnik, Joseph E.
  • The Journal of Chemical Physics, Vol. 135, Issue 7
  • DOI: 10.1063/1.3627152

A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods
journal, October 1999

  • Grimme, Stefan; Waletzke, Mirko
  • The Journal of Chemical Physics, Vol. 111, Issue 13
  • DOI: 10.1063/1.479866

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


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

The Jastrow antisymmetric geminal power in Hilbert space: Theory, benchmarking, and application to a novel transition state
journal, November 2013

  • Neuscamman, Eric
  • The Journal of Chemical Physics, Vol. 139, Issue 19
  • DOI: 10.1063/1.4829835

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

Coupled‐cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene
journal, October 1996

  • Watts, John D.; Gwaltney, Steven R.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 105, Issue 16
  • DOI: 10.1063/1.471988

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


Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods
journal, July 2007

  • Sorella, Sandro; Casula, Michele; Rocca, Dario
  • The Journal of Chemical Physics, Vol. 127, Issue 1
  • DOI: 10.1063/1.2746035

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

Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods
journal, August 2013


Time-Dependent Density Functional Theory
journal, June 2004


An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
journal, April 1988