DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces

Authors:
 [1];  [2]
  1. Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA
  2. Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA, CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1226649
Grant/Contract Number:  
FG02-11ER16211
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: 141 Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Hermes, Matthew R., and Hirata, So. Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces. United States: N. p., 2014. Web. doi:10.1063/1.4904220.
Hermes, Matthew R., & Hirata, So. Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces. United States. https://doi.org/10.1063/1.4904220
Hermes, Matthew R., and Hirata, So. Tue . "Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces". United States. https://doi.org/10.1063/1.4904220.
@article{osti_1226649,
title = {Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces},
author = {Hermes, Matthew R. and Hirata, So},
abstractNote = {},
doi = {10.1063/1.4904220},
journal = {The Journal of Chemical Physics},
number = 24,
volume = 141,
place = {United States},
year = {Tue Dec 30 00:00:00 EST 2014},
month = {Tue Dec 30 00:00:00 EST 2014}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.4904220

Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Second-order many-body perturbation expansions of vibrational Dyson self-energies
journal, July 2013

  • Hermes, Matthew R.; Hirata, So
  • The Journal of Chemical Physics, Vol. 139, Issue 3
  • DOI: 10.1063/1.4813123

First-principles theories for anharmonic lattice vibrations
journal, July 2010

  • Hirata, So; Keçeli, Murat; Yagi, Kiyoshi
  • The Journal of Chemical Physics, Vol. 133, Issue 3
  • DOI: 10.1063/1.3462237

First-Order Dyson Coordinates and Geometry
journal, May 2013

  • Hermes, Matthew R.; Hirata, So
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp4008834

Properties of Crystalline Argon and Neon in the Self-Consistent Phonon Approximation
journal, January 1968


Self-consistent phonons revisited. II. A general and efficient method for computing free energies and vibrational spectra of molecules and clusters
journal, January 2013

  • Brown, Sandra E.; Georgescu, Ionuţ; Mandelshtam, Vladimir A.
  • The Journal of Chemical Physics, Vol. 138, Issue 4
  • DOI: 10.1063/1.4788977

The self-consistent-field approach to polyatomic vibrations
journal, June 1986


Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials
journal, August 2013

  • Wagner, Lucas K.
  • International Journal of Quantum Chemistry, Vol. 114, Issue 2
  • DOI: 10.1002/qua.24526

Error estimates on averages of correlated data
journal, July 1989

  • Flyvbjerg, H.; Petersen, H. G.
  • The Journal of Chemical Physics, Vol. 91, Issue 1
  • DOI: 10.1063/1.457480

Size-extensive vibrational self-consistent field method
journal, October 2011

  • Keçeli, Murat; Hirata, So
  • The Journal of Chemical Physics, Vol. 135, Issue 13
  • DOI: 10.1063/1.3644895

A Retrospective and Prospective Survey of the Monte Carlo Method
journal, January 1970


The use of a model in anharmonic lattice dynamics
journal, January 1958


Stochastic many-body perturbation theory for anharmonic molecular vibrations
journal, August 2014

  • Hermes, Matthew R.; Hirata, So
  • The Journal of Chemical Physics, Vol. 141, Issue 8
  • DOI: 10.1063/1.4892614

Excited vibrational states of polyatomic molecules: the semiclassical self-consistent field approach
journal, January 1986

  • Ratner, Mark A.; Gerber, R. B.
  • The Journal of Physical Chemistry, Vol. 90, Issue 1
  • DOI: 10.1021/j100273a008

Finite-temperature infrared spectroscopy of polycyclic aromatic hydrocarbon molecules. II. Principal mode analysis and self-consistent phonons
journal, August 2010

  • Calvo, F.; Parneix, P.; Van-Oanh, N. -T.
  • The Journal of Chemical Physics, Vol. 133, Issue 7
  • DOI: 10.1063/1.3465554

On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: An application to water hexamer
journal, November 2013

  • Georgescu, Ionuţ; Jitomirskaya, Svetlana; Mandelshtam, Vladimir A.
  • The Journal of Chemical Physics, Vol. 139, Issue 20
  • DOI: 10.1063/1.4829836

Stochastic evaluation of second-order Dyson self-energies
journal, April 2013

  • Willow, Soohaeng Yoo; Kim, Kwang S.; Hirata, So
  • The Journal of Chemical Physics, Vol. 138, Issue 16
  • DOI: 10.1063/1.4801862

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

Diffusion Monte Carlo approaches for investigating the structure and vibrational spectra of fluxional systems
journal, January 2006


NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

Stochastic evaluation of second-order many-body perturbation energies
journal, November 2012

  • Willow, Soohaeng Yoo; Kim, Kwang S.; Hirata, So
  • The Journal of Chemical Physics, Vol. 137, Issue 20
  • DOI: 10.1063/1.4768697

Equation of State Calculations by Fast Computing Machines
journal, June 1953

  • Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N.
  • The Journal of Chemical Physics, Vol. 21, Issue 6
  • DOI: 10.1063/1.1699114

Self‐consistent field energies and wavefunctions for coupled oscillators
journal, January 1978

  • Bowman, Joel M.
  • The Journal of Chemical Physics, Vol. 68, Issue 2
  • DOI: 10.1063/1.435782

Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections
journal, June 2012

  • Hermes, Matthew R.; Keçeli, Murat; Hirata, So
  • The Journal of Chemical Physics, Vol. 136, Issue 23
  • DOI: 10.1063/1.4729602

Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009


Convergence Acceleration of Parallel Monte Carlo Second-Order Many-Body Perturbation Calculations Using Redundant Walkers
journal, September 2013

  • Willow, Soohaeng Yoo; Hermes, Matthew R.; Kim, Kwang S.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 10
  • DOI: 10.1021/ct400557z