Zobrazeno 1 - 10
of 14
pro vyhledávání: '"J Emiliano, Deustua"'
Publikováno v:
Journal of Chemical Theory and Computation. 17:4006-4027
The short answer to the question in the title is 'no'. We identify classes of truncated configuration interaction (CI) wave functions for which the externally corrected coupled-cluster (ec-CC) approach using the three-body ($T_{3}$) and four-body ($T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b9ce37c8d5d957cb8589f67e5e62f499
https://doi.org/10.1021/acs.jctc.1c00181
https://doi.org/10.1021/acs.jctc.1c00181
Autor:
Fenris Lu, Lixue Cheng, Ryan J. DiRisio, Jacob M. Finney, Mark A. Boyer, Pattarapon Moonkaen, Jiace Sun, Sebastian J. R. Lee, J. Emiliano Deustua, Thomas F. Miller, Anne B. McCoy
A machine-learning based approach for evaluating potential energies for quantum mechanical studies of properties of the ground and excited vibrational states of small molecules is developed. This approach uses the molecular-orbital-based machine lear
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::337e83e8e01962ece241f6ee66f0a254
https://resolver.caltech.edu/CaltechAUTHORS:20220721-8916000
https://resolver.caltech.edu/CaltechAUTHORS:20220721-8916000
Autor:
Fenris, Lu, Lixue, Cheng, Ryan J, DiRisio, Jacob M, Finney, Mark A, Boyer, Pattarapon, Moonkaen, Jiace, Sun, Sebastian J R, Lee, J Emiliano, Deustua, Thomas F, Miller, Anne B, McCoy
Publikováno v:
The journal of physical chemistry. A. 126(25)
A machine-learning based approach for evaluating potential energies for quantum mechanical studies of properties of the ground and excited vibrational states of small molecules is developed. This approach uses the molecular-orbital-based machine lear
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4c038ffe17aaffd20ddf72fdd8d213c4
https://pubmed.ncbi.nlm.nih.gov/35715227
https://pubmed.ncbi.nlm.nih.gov/35715227
We introduce a novel machine learning strategy, kernel addition Gaussian process regression (KA-GPR), in molecular-orbital-based machine learning (MOB-ML) to learn the total correlation energies of general electronic structure theories for closed- an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::420208d1f5652076246955ca88fadf50
We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and triples (CCSDT), in which the deterministic CC($P$;$Q$) framework is me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18b9557f136731392399386b84980cb0
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel form of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5c5a0bd35cad3816c33668b5242bdc2
http://arxiv.org/abs/2107.10994
http://arxiv.org/abs/2107.10994
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and CC Quantum
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1025b0739b2f85f656ebcab86f8f32c9
http://arxiv.org/abs/2102.10158
http://arxiv.org/abs/2102.10158
Autor:
Enhua Xu, Cyrus Umrigar, Ilias Magoulas, Janus J. Eriksen, Wenjian Liu, Mark R. Hoffmann, Ali Alavi, Ning Zhang, Khaldoon Ghanem, K. Birgitta Whaley, Piotr Piecuch, Jun Shen, Seung-Hoon Lee, Tyler A. Anderson, Yuan Yao, Daniel S. Levine, Martin Head-Gordon, J. Emiliano Deustua, Norm M. Tubman, Diptarka Hait, Seiichiro Ten-no, Sandeep Sharma, Garnet Kin-Lic Chan, Jürgen Gauss
Publikováno v:
The journal of physical chemistry letters, vol 11, iss 20
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$\zeta$ quality. As a bro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c5d77b7e2a14018340a7c9aa16b89b0
https://escholarship.org/uc/item/6vm4w6tr
https://escholarship.org/uc/item/6vm4w6tr
Autor:
Tosaporn Sattasathuchana, Laura Carrington, Jun Shen, Emilie B. Guidez, Lyudmila V. Slipchenko, Vaibhav Sundriyal, Giuseppe M. J. Barca, Joe Ivanic, Federico Zahariev, Buu Q. Pham, Hui Li, David Poole, Klaus Ruedenberg, J. Emiliano Deustua, Anastasia O. Gunina, Bryce Westheimer, Hiroya Nakata, Luke Roskop, Joani Mato, Spencer R. Pruitt, Wei Li, Colleen Bertoni, Sarom S. Leang, Vladimir Mironov, Jorge L. Galvez Vallejo, Ilias Magoulas, Michael W. Schmidt, Dipayan Datta, Jeffrey R. Gour, Masha Sosonkina, Stephan Irle, Dmitri G. Fedorov, Peng Xu, Marta Włoch, Karol Kowalski, Taylor Harville, Piotr Piecuch, Alistair P. Rendell, Jesse J. Lutz, Mark S. Gordon, Nuwan De Silva, Ananta Tiwari
Publikováno v:
The Journal of chemical physics. 152(15)
A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69c182b06f33eaa5a102c7eb4315deea
https://pubmed.ncbi.nlm.nih.gov/32321259
https://pubmed.ncbi.nlm.nih.gov/32321259
Publikováno v:
The Journal of chemical physics. 150(11)
The recently proposed idea of identifying the most important higher-than-doubly excited determinants in the ground-state coupled-cluster (CC) calculations through stochastic configuration interaction Quantum Monte Carlo propagations [J. E. Deustua et
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff3bf9221ec8ddf3fdfa7516703b9fd8
https://pubmed.ncbi.nlm.nih.gov/30902012
https://pubmed.ncbi.nlm.nih.gov/30902012