skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on October 12, 2021

Title: A variational Monte Carlo approach for core excitations

Authors:
 [1]; ORCiD logo [1]
  1. Department of Chemistry, University of California, Berkeley, California 94720, USA, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1671854
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 153 Journal Issue: 14; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Garner, Scott M., and Neuscamman, Eric. A variational Monte Carlo approach for core excitations. United States: N. p., 2020. Web. doi:10.1063/5.0020310.
Garner, Scott M., & Neuscamman, Eric. A variational Monte Carlo approach for core excitations. United States. doi:10.1063/5.0020310.
Garner, Scott M., and Neuscamman, Eric. Wed . "A variational Monte Carlo approach for core excitations". United States. doi:10.1063/5.0020310.
@article{osti_1671854,
title = {A variational Monte Carlo approach for core excitations},
author = {Garner, Scott M. and Neuscamman, Eric},
abstractNote = {},
doi = {10.1063/5.0020310},
journal = {Journal of Chemical Physics},
number = 14,
volume = 153,
place = {United States},
year = {2020},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 12, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States
journal, April 2019

  • Vidal, Marta L.; Feng, Xintian; Epifanovsky, Evgeny
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 5
  • DOI: 10.1021/acs.jctc.9b00039

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

Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
journal, September 2014

  • Wenzel, Jan; Wormit, Michael; Dreuw, Andreas
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 10
  • DOI: 10.1021/ct5006888

Advanced Computation Method for Double Core Hole Spectra: Insight into the Nature of Intense Shake-up Satellites
journal, May 2020

  • Ferté, Anthony; Palaudoux, Jérôme; Penent, Francis
  • The Journal of Physical Chemistry Letters, Vol. 11, Issue 11
  • DOI: 10.1021/acs.jpclett.0c01167

Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?
journal, July 2009

  • Filippi, Claudia; Zaccheddu, Maurizio; Buda, Francesco
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 8
  • DOI: 10.1021/ct900227j

Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
journal, December 2015

  • LeBlanc, J. P. F.; Antipov, Andrey E.; Becca, Federico
  • Physical Review X, Vol. 5, Issue 4
  • DOI: 10.1103/physrevx.5.041041

A diffusion Monte Carlo algorithm with very small time‐step errors
journal, August 1993

  • Umrigar, C. J.; Nightingale, M. P.; Runge, K. J.
  • The Journal of Chemical Physics, Vol. 99, Issue 4
  • DOI: 10.1063/1.465195

Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries
journal, July 2019

  • Dash, Monika; Feldt, Jonas; Moroni, Saverio
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 9
  • DOI: 10.1021/acs.jctc.9b00476

Configuration interaction spaces with arbitrary restrictions on orbital occupancies
journal, January 1996


Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
journal, November 2015

  • Coriani, Sonia; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 143, Issue 18
  • DOI: 10.1063/1.4935712

Roadmap of ultrafast x-ray atomic and molecular physics
journal, January 2018

  • Young, Linda; Ueda, Kiyoshi; Gühr, Markus
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 51, Issue 3
  • DOI: 10.1088/1361-6455/aa9735

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
journal, May 2013

  • Roemelt, Michael; Maganas, Dimitrios; DeBeer, Serena
  • The Journal of Chemical Physics, Vol. 138, Issue 20
  • DOI: 10.1063/1.4804607

Relativistic corrections for single- and double-core excitation at the K- and L-edges from Li to Kr
journal, February 2017


Self-consistent-field calculations of core excited states
journal, March 2009

  • Besley, Nicholas A.; Gilbert, Andrew T. B.; Gill, Peter M. W.
  • The Journal of Chemical Physics, Vol. 130, Issue 12
  • DOI: 10.1063/1.3092928

Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo
journal, January 2019


Simulating X-ray Absorption Spectra with Linear-Response Density Cumulant Theory
journal, February 2019

  • Peng, Ruojing; Copan, Andreas V.; Sokolov, Alexander Yu.
  • The Journal of Physical Chemistry A, Vol. 123, Issue 9
  • DOI: 10.1021/acs.jpca.8b12259

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
journal, May 2020

  • Kent, P. R. C.; Annaberdiyev, Abdulgani; Benali, Anouar
  • The Journal of Chemical Physics, Vol. 152, Issue 17
  • DOI: 10.1063/5.0004860

The statistical error of green's function Monte Carlo
journal, June 1986

  • Ceperley, D. M.
  • Journal of Statistical Physics, Vol. 43, Issue 5-6
  • DOI: 10.1007/bf02628307

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

Photoinduced Heterocyclic Ring Opening of Furfural: Distinct Open-Chain Product Identification by Ultrafast X-ray Transient Absorption Spectroscopy
journal, September 2018

  • Bhattacherjee, Aditi; Schnorr, Kirsten; Oesterling, Sven
  • Journal of the American Chemical Society, Vol. 140, Issue 39
  • DOI: 10.1021/jacs.8b07155

Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
journal, June 2017


Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
journal, July 2018

  • Scemama, Anthony; Benali, Anouar; Jacquemin, Denis
  • The Journal of Chemical Physics, Vol. 149, Issue 3
  • DOI: 10.1063/1.5041327

Size Consistent Excited States via Algorithmic Transformations between Variational Principles
journal, November 2017

  • Shea, Jacqueline A. R.; Neuscamman, Eric
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 12
  • DOI: 10.1021/acs.jctc.7b00923

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

Variational Principles in Quantum Monte Carlo: The Troubled Story of Variance Minimization
journal, May 2020

  • Cuzzocrea, Alice; Scemama, Anthony; Briels, Wim J.
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 7
  • DOI: 10.1021/acs.jctc.0c00147

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


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

Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals
journal, April 2019

  • Oosterbaan, Katherine J.; White, Alec F.; Head-Gordon, Martin
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 5
  • DOI: 10.1021/acs.jctc.8b01259

Complementary first and second derivative methods for ansatz optimization in variational Monte Carlo
journal, January 2019

  • Otis, Leon; Neuscamman, Eric
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 27
  • DOI: 10.1039/c9cp02269d

Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F 2 using selected configuration interaction trial wavefunctions
journal, January 2015

  • Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel
  • The Journal of Chemical Physics, Vol. 142, Issue 4
  • DOI: 10.1063/1.4905528

Valence quantum Monte Carlo with a b i n i t i o effective core potentials
journal, July 1987

  • Hammond, Brian L.; Reynolds, Peter J.; Lester, William A.
  • The Journal of Chemical Physics, Vol. 87, Issue 2
  • DOI: 10.1063/1.453345

All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer
journal, May 2019

  • Nakano, Kousuke; Maezono, Ryo; Sorella, Sandro
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 7
  • DOI: 10.1021/acs.jctc.9b00295

On the eigenfunctions of many-particle systems in quantum mechanics
journal, January 1957


Direct SCF direct static-exchange calculations of electronic spectra
journal, October 1997

  • �gren, Hans; Carravetta, Vincenzo; Vahtras, Olav
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
  • DOI: 10.1007/s002140050234

The ultrafast X-ray spectroscopic revolution in chemical dynamics
journal, May 2018

  • Kraus, Peter M.; Zürch, Michael; Cushing, Scott K.
  • Nature Reviews Chemistry, Vol. 2, Issue 6
  • DOI: 10.1038/s41570-018-0008-8

Electron-nucleus cusp correction and forces in quantum Monte Carlo
journal, March 2008

  • Per, Manolo C.; Russo, Salvy P.; Snook, Ian K.
  • The Journal of Chemical Physics, Vol. 128, Issue 11
  • DOI: 10.1063/1.2890722

General atomic and molecular electronic structure system
journal, November 1993

  • Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
  • Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
  • DOI: 10.1002/jcc.540141112

An excited-state approach within full configuration interaction quantum Monte Carlo
journal, October 2015

  • Blunt, N. S.; Smart, Simon D.; Booth, George H.
  • The Journal of Chemical Physics, Vol. 143, Issue 13
  • DOI: 10.1063/1.4932595

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

Variational and diffusion quantum Monte Carlo calculations with the CASINO code
journal, April 2020

  • Needs, R. J.; Towler, M. D.; Drummond, N. D.
  • The Journal of Chemical Physics, Vol. 152, Issue 15
  • DOI: 10.1063/1.5144288

The Structure of the First Coordination Shell in Liquid Water
journal, May 2004


Many-body theory of core holes
journal, July 1980


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

Achieving Surface Sensitivity in Ultrafast XUV Spectroscopy: M 2,3 -Edge Reflection–Absorption of Transition Metal Oxides
journal, July 2017

  • Cirri, Anthony; Husek, Jakub; Biswas, Somnath
  • The Journal of Physical Chemistry C, Vol. 121, Issue 29
  • DOI: 10.1021/acs.jpcc.7b05127

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

  • Toulouse, Julien; Umrigar, C. J.
  • The Journal of Chemical Physics, Vol. 126, Issue 8
  • DOI: 10.1063/1.2437215

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


Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
journal, June 2015

  • Wenzel, Jan; Holzer, Andre; Wormit, Michael
  • The Journal of Chemical Physics, Vol. 142, Issue 21
  • DOI: 10.1063/1.4921841

Applications of quantum Monte Carlo methods in condensed systems
journal, January 2011


The properties of hydrogen and helium under extreme conditions
journal, November 2012

  • McMahon, Jeffrey M.; Morales, Miguel A.; Pierleoni, Carlo
  • Reviews of Modern Physics, Vol. 84, Issue 4
  • DOI: 10.1103/revmodphys.84.1607

K -shell excitation of the water, ammonia, and methane molecules using high-resolution photoabsorption spectroscopy
journal, February 1993


Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states
journal, July 2018

  • Oosterbaan, Katherine J.; White, Alec F.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 149, Issue 4
  • DOI: 10.1063/1.5023051

Scheme for adding electron–nucleus cusps to Gaussian orbitals
journal, June 2005

  • Ma, A.; Towler, M. D.; Drummond, N. D.
  • The Journal of Chemical Physics, Vol. 122, Issue 22
  • DOI: 10.1063/1.1940588

Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states
journal, January 2020

  • Oosterbaan, Katherine J.; White, Alec F.; Hait, Diptarka
  • Physical Chemistry Chemical Physics, Vol. 22, Issue 15
  • DOI: 10.1039/c9cp06592j

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

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


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

Modeling L 2,3 -edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory
journal, June 2019

  • Stetina, Torin F.; Kasper, Joseph M.; Li, Xiaosong
  • The Journal of Chemical Physics, Vol. 150, Issue 23
  • DOI: 10.1063/1.5091807

Quantum Monte Carlo with very large multideterminant wavefunctions
journal, June 2016

  • Scemama, Anthony; Applencourt, Thomas; Giner, Emmanuel
  • Journal of Computational Chemistry, Vol. 37, Issue 20
  • DOI: 10.1002/jcc.24382

Quantum Monte Carlo simulations of solids
journal, January 2001


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

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980


Multireference Quantum Monte Carlo Study of the O 4 Molecule
journal, October 2007