Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo-Reference-Cited by-同舟云学术

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Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

Published:2015-08-07 Issue:5 Volume:143 Page:054108
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Thomas Robert E.¹,Opalka Daniel¹²,Overy Catherine¹,Knowles Peter J.³^ORCID,Alavi Ali¹²,Booth George H.¹⁴

Affiliation:

1. The University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom

2. Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany

3. School of Chemistry, Cardiff University, Cardiff CF10 3AT, United Kingdom

4. Department of Physics, King’s College London, Strand, London WC2R 2LS, United Kingdom

Funder

Engineering and Physical Sciences Research Council (EPSRC)

Royal Society

Deutsche Forschungsgemeinschaft (DFG)

Trinity College, University of Cambridge

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4927594

Reference73 articles.

1. Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space

2. Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo

3. The sign problem and population dynamics in the full configuration interaction quantum Monte Carlo method

4. Sign problem in full configuration interaction quantum Monte Carlo: Linear and sublinear representation regimes for the exact wave function

5. Cancellation time for correlated random walkers

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2. Response properties in phaseless auxiliary field quantum Monte Carlo;The Journal of Chemical Physics;2023-11-08

3. Analytic Gradients for Selected Configuration Interaction;Journal of Chemical Theory and Computation;2023-01-19

4. Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality;Journal of Chemical Theory and Computation;2022-12-22

5. Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification;Journal of Chemical Theory and Computation;2022-11-08

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