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Title: Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units

Abstract

Analytic energy gradients for tensor hyper-contraction (THC) are derived and implemented for second-order Møller-Plesset perturbation theory (MP2), with and without the scaled-opposite-spin (SOS)-MP2 approximation. By exploiting the THC factorization, the formal scaling of MP2 and SOS-MP2 gradient calculations with respect to system size is reduced to quartic and cubic, respectively. An efficient implementation has been developed that utilizes both graphics processing units and sparse tensor techniques exploiting spatial sparsity of the atomic orbitals. THC-MP2 has been applied to both geometry optimization and ab initio molecular dynamics (AIMD) simulations. Furthermore, the resulting energy conservation in micro-canonical AIMD demonstrates that the implementation provides accurate nuclear gradients with respect to the THC-MP2 potential energy surfaces.

Authors:
 [1]; ORCiD logo [1]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1410666
Grant/Contract Number:  
AC02-76SF00515; ACI-14-29830; CHE-15-65249; SGF
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Citation Formats

Song, Chenchen, and Martinez, Todd J. Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units. United States: N. p., 2017. Web. doi:10.1063/1.4997997.
Song, Chenchen, & Martinez, Todd J. Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units. United States. doi:10.1063/1.4997997.
Song, Chenchen, and Martinez, Todd J. Tue . "Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units". United States. doi:10.1063/1.4997997. https://www.osti.gov/servlets/purl/1410666.
@article{osti_1410666,
title = {Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units},
author = {Song, Chenchen and Martinez, Todd J.},
abstractNote = {Analytic energy gradients for tensor hyper-contraction (THC) are derived and implemented for second-order Møller-Plesset perturbation theory (MP2), with and without the scaled-opposite-spin (SOS)-MP2 approximation. By exploiting the THC factorization, the formal scaling of MP2 and SOS-MP2 gradient calculations with respect to system size is reduced to quartic and cubic, respectively. An efficient implementation has been developed that utilizes both graphics processing units and sparse tensor techniques exploiting spatial sparsity of the atomic orbitals. THC-MP2 has been applied to both geometry optimization and ab initio molecular dynamics (AIMD) simulations. Furthermore, the resulting energy conservation in micro-canonical AIMD demonstrates that the implementation provides accurate nuclear gradients with respect to the THC-MP2 potential energy surfaces.},
doi = {10.1063/1.4997997},
journal = {Journal of Chemical Physics},
number = 16,
volume = 147,
place = {United States},
year = {2017},
month = {8}
}

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