Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Alexander E. Doran"'
Publikováno v:
The Journal of Physical Chemistry A. 125:7344-7351
A scalable stochastic algorithm is presented that can evaluate explicitly correlated (F12) second-order many-body perturbation (MP2) energies of weak, noncovalent, intermolecular interactions. It first transforms the formulas of the MP2 and F12 energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e76d3d8ba4100e12af606cf93ee99fc0
https://doi.org/10.1021/acs.jpca.1c05021
https://doi.org/10.1021/acs.jpca.1c05021
Publikováno v:
The journal of physical chemistry. A. 125(33)
A scalable stochastic algorithm is presented that can evaluate explicitly correlated (F12) second-order many-body perturbation (MP2) energies of weak, noncovalent, intermolecular interactions. It first transforms the formulas of the MP2 and F12 energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b26d90f80d9e677a6f2c362552e4db32
https://pubmed.ncbi.nlm.nih.gov/34433271
https://pubmed.ncbi.nlm.nih.gov/34433271
Autor:
Alexander E. Doran, So Hirata
Publikováno v:
Journal of Chemical Theory and Computation. 15:6097-6110
We fully develop the Monte Carlo many-body Green's function (MC-GF) method with the following enhancements: (1) The truncation order of the perturbation expansion of the Dyson self-energy is raised from the second order (MC-GF2) to the third order (M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64ce06d7d7e23d13f6ce3c5e4790f3a6
https://doi.org/10.1021/acs.jctc.9b00693
https://doi.org/10.1021/acs.jctc.9b00693
Autor:
Alexander E. Doran, So Hirata
Publikováno v:
The Journal of chemical physics. 153(10)
In the Monte Carlo many-body perturbation (MC-MP) method, the conventional correlation-correction formula, which is a long sum of products of low-dimensional integrals, is first recast into a short sum of high-dimensional integrals over electron-pair
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ec9a4b5aa995073d4945fe2e0f3e20c
https://pubmed.ncbi.nlm.nih.gov/32933294
https://pubmed.ncbi.nlm.nih.gov/32933294
Autor:
So Hirata, Alexander E. Doran
Publikováno v:
Journal of Chemical Theory and Computation. 12:4821-4832
In the Monte Carlo second-order many-body perturbation (MC-MP2) method, the long sum-of-product matrix expression of the MP2 energy, whose literal evaluation may be poorly scalable, is recast into a single high-dimensional integral of functions of el
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e91eb32f7a4feb3e3f9024bae9b9250
https://doi.org/10.1021/acs.jctc.6b00588
https://doi.org/10.1021/acs.jctc.6b00588
Autor:
Alexander E. Doran, So Hirata
Publikováno v:
The Journal of Chemical Physics. 153:094108
The use of many control variates is proposed as a method to accelerate the second- and third-order Monte Carlo (MC) many-body perturbation (MC-MP2 and MC-MP3) calculations. A control variate is an exactly integrable function that is strongly correlat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16048aa596433b9cab23f6b5966be0d4
https://doi.org/10.1063/5.0020584
https://doi.org/10.1063/5.0020584
Publikováno v:
The Journal of chemical physics. 149(17)
A highly scalable stochastic algorithm is proposed and implemented for computing the basis-set-incompleteness correction to the diagonal, frequency-independent self-energy of the second-order many-body Green’s function (GF2) theory within the expli
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86ee4e3f8cbaca8ab456c814845475b4
https://pubmed.ncbi.nlm.nih.gov/30409017
https://pubmed.ncbi.nlm.nih.gov/30409017
Publikováno v:
The Journal of Chemical Physics. 147:044108
A thorough analytical and numerical characterization of the whole perturbation series of one-particle many-body Green’s function (MBGF) theory is presented in a pedagogical manner. Three distinct but equivalent algebraic (first-quantized) recursive
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7745fe00dce44329a44d2c1f3e5244ae
https://doi.org/10.1063/1.4994837
https://doi.org/10.1063/1.4994837
Publikováno v:
The Journal of Chemical Physics. 145:154115
A stochastic algorithm is proposed and implemented that computes a basis-set-incompleteness (F12) correction to an ab initio second-order many-body perturbation energy as a short sum of 6- to 15-dimensional integrals of Gaussian-type orbitals, an exp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b989aada9c076fc2732e15136a5aad09
https://doi.org/10.1063/1.4964854
https://doi.org/10.1063/1.4964854