Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Tyler Y. Takeshita"'
Publikováno v:
Journal of Chemical Theory and Computation. 15:6703-6711
We develop a stochastic resolution of identity approach to the real-time second-order Green's function (real-time sRI-GF2) theory, extending our recent work for imaginary-time Matsubara Green's function [ Takeshita et al. J. Chem. Phys. 2019 , 151 ,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a5ac038d160724c3079bd85693473e5
https://doi.org/10.1021/acs.jctc.9b00918
https://doi.org/10.1021/acs.jctc.9b00918
Publikováno v:
The Journal of chemical physics. 153(7)
We develop a range-separated stochastic resolution of identity (RS-SRI) approach for the four-index electron repulsion integrals, where the larger terms (above a predefined threshold) are treated using a deterministic RI and the remaining terms are t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ae467c87565cb967fe3e28f3da04a99
https://pubmed.ncbi.nlm.nih.gov/32828086
https://pubmed.ncbi.nlm.nih.gov/32828086
Autor:
Joseph A. Latone, Tanvi P. Gujarati, Julia E. Rice, Eunseok Lee, Conner Masteran, Ashutosh Kumar, Mario Motta, Edward F. Valeev, Tyler Y. Takeshita
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at polynomial cost,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9eafff4b78b03fe5e5c9b08ee76b367
http://arxiv.org/abs/2006.02488
http://arxiv.org/abs/2006.02488
Autor:
Ryan Babbush, Eunseok Lee, Nicholas C. Rubin, Tyler Y. Takeshita, Zhang Jiang, Jarrod R. McClean
Publikováno v:
Physical Review X, Vol 10, Iss 1, p 011004 (2020)
Proposals for near-term experiments in quantum chemistry on quantum computers leverage the ability to target a subset of degrees of freedom containing the essential quantum behavior, sometimes called the active space. This approximation allows one to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::911cf0a827322deded5ad9945021d06a
https://doi.org/10.1103/physrevx.10.011004
https://doi.org/10.1103/physrevx.10.011004
Publikováno v:
Journal of Chemical Theory and Computation. 13:4605-4610
A stochastic orbital approach to the resolution of identity (RI) approximation for 4-index electron repulsion integrals (ERIs) is presented. The stochastic RI-ERIs are then applied to second order Moller–Plesset perturbation theory (MP2) utilizing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f623a65f5294c232906d1b6a6d94e2ea
https://doi.org/10.1021/acs.jctc.7b00343
https://doi.org/10.1021/acs.jctc.7b00343
Autor:
Mario Motta, Tanvi P. Gujarati, Eunseok Lee, Jeannette M. Garcia, Tyler Y. Takeshita, Joseph A. Latone, Julia E. Rice
Publikováno v:
The Journal of Chemical Physics. 154:134115
Quantum chemistry simulations of some industrially relevant molecules are reported, employing variational quantum algorithms for near-term quantum devices. The energies and dipole moments are calculated along the dissociation curves for lithium hydri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f679d3e853b591c88b6cfcc1e54838ed
https://doi.org/10.1063/5.0044068
https://doi.org/10.1063/5.0044068
Autor:
Thom H. Dunning, Tyler Y. Takeshita
Publikováno v:
The Journal of Physical Chemistry A. 120:9607-9611
In a previous paper in this series, we discussed the formation of recoupled pair bonds in the a4Σ– states of CF and SF in which the recoupling process was essentially complete at the equilibrium geometry of the molecule. In this paper, we examine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::683e4eb0a1baf448782d799a614a59a7
https://doi.org/10.1021/acs.jpca.6b09688
https://doi.org/10.1021/acs.jpca.6b09688
Autor:
Thom H. Dunning, Tyler Y. Takeshita
Publikováno v:
The Journal of Physical Chemistry A. 120:6846-6850
Crabtree et al. recently reported the microwave spectrum of nitrosyl-O-hydroxide (trans-NOOH), an isomer of nitrous acid, and found that this molecule has the longest O-O bond ever observed: 1.9149 Å ± 0.0005 Å. This is in marked contrast to the s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::768b1d870ea2eaeb640a50b0727ecbef
https://doi.org/10.1021/acs.jpca.6b06283
https://doi.org/10.1021/acs.jpca.6b06283
Publikováno v:
The Journal of Physical Chemistry A. 120:2720-2726
Ozone (O3) and sulfur dioxide (SO2) are valence isoelectronic species, yet their properties and reactivities differ dramatically. In particular, O3 is highly reactive, whereas SO2 is chemically relatively stable. In this paper, we investigate serial
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1479b901357d64479c4e3c45ea68040
https://doi.org/10.1021/acs.jpca.6b02014
https://doi.org/10.1021/acs.jpca.6b02014
Publikováno v:
The Journal of Physical Chemistry A. 120:1763-1778
In this article we describe the unique insights into the electronic structure of molecules provided by generalized valence bond (GVB) theory. We consider selected prototypical hydrocarbons as well as a number of hypervalent molecules and a set of fir
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab467e922a5e596666f61a57c1206b83
https://doi.org/10.1021/acs.jpca.5b12335
https://doi.org/10.1021/acs.jpca.5b12335