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김광수

Kim, Kwang S.
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dc.citation.endPage 4402 -
dc.citation.number 10 -
dc.citation.startPage 4396 -
dc.citation.title JOURNAL OF CHEMICAL THEORY AND COMPUTATION -
dc.citation.volume 9 -
dc.contributor.author Willow, Soohaeng Yoo -
dc.contributor.author Hermes, Matthew R. -
dc.contributor.author Kim, Kwang S. -
dc.contributor.author Hirata, So -
dc.date.accessioned 2023-12-22T03:36:33Z -
dc.date.available 2023-12-22T03:36:33Z -
dc.date.created 2014-09-01 -
dc.date.issued 2013-10 -
dc.description.abstract A Monte Carlo (MC) integration of the second-order many-body perturbation (MP2) corrections to energies and self-energies eliminates the usual computational bottleneck of the MP2 algorithm (i.e., the basis transformation of two-electron integrals), thereby achieving near-linear size dependence of its operation cost, a negligible core and disk memory cost, and a naturally parallel computational kernel. In this method, the correlation correction expressions are recast into high-dimensional integrals, which are approximated as the sums of integrands evaluated at coordinates of four electron random walkers guided by a Metropolis algorithm for importance sampling. The gravest drawback of this method, however, is the inevitable statistical uncertainties in its results, which decay slowly as the inverse square-root of the number of MC steps. We propose an algorithm that can increase the number of MC sampling points in each MC step by many orders of magnitude by having 2m electron walkers (m > 2) and then using m(m - 1)/2 permutations of their coordinates in evaluating the integrands. Hence, this algorithm brings an O(m(2))-fold increase in the number of MC sampling points at a mere O(m) additional cost of propagating redundant walkers, which is a net O(m)-fold enhancement in sampling efficiency. We have demonstrated a large performance increase in the Monte Carlo MP2 calculations for the correlation energies of benzene and benzene dimer as well as for the correlation corrections to the energy, ionization potential, and electron affinity of C-60. The calculation for C-60 has been performed with a parallel implementation of this method running on up to 400 processors of a supercomputer, yielding an accurate prediction of its large electron affinity, which makes its derivative useful as an electron acceptor in bulk heterojunction organic solar cells. -
dc.identifier.bibliographicCitation JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.9, no.10, pp.4396 - 4402 -
dc.identifier.doi 10.1021/ct400557z -
dc.identifier.issn 1549-9618 -
dc.identifier.scopusid 2-s2.0-84885409806 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/5558 -
dc.identifier.url http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84885409806 -
dc.identifier.wosid 000326355100011 -
dc.language 영어 -
dc.publisher AMER CHEMICAL SOC -
dc.title Convergence Acceleration of Parallel Monte Carlo Second-Order Many-Body Perturbation Calculations Using Redundant Walkers -
dc.type Article -
dc.description.journalRegisteredClass scie -
dc.description.journalRegisteredClass scopus -
dc.subject.keywordPlus COUPLED-CLUSTER -
dc.subject.keywordPlus MP2 ENERGY -
dc.subject.keywordPlus SYSTEMS -
dc.subject.keywordPlus IONIZATION -
dc.subject.keywordPlus MORPHOLOGY -
dc.subject.keywordPlus MOLECULES -
dc.subject.keywordPlus GRADIENT -
dc.subject.keywordPlus CARBON -
dc.subject.keywordPlus STATE -

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