Zobrazeno 1 - 10
of 127
pro vyhledávání: '"Mark R. Hoffmann"'
Autor:
Patrick K. Tamukong, Mark R. Hoffmann
Publikováno v:
Frontiers in Chemistry, Vol 9 (2021)
The generalized Van Vleck second order multireference perturbation theory (GVVPT2) method was used to investigate the low-lying electronic states of Ni2. Because the nickel atom has an excitation energy of only 0.025 eV to its first excited state (th
Externí odkaz:
https://doaj.org/article/da84ed4cfa2c419d8c64f648657b90ca
Autor:
Mark R. Hoffmann, Run R. Li
Publikováno v:
The Journal of Physical Chemistry A. 125:8595-8602
The propargyl radical, the most stable isomer of neutral C3H3, is important in combustion reactions, and a number of spectroscopic and reaction dynamics studies have been performed over the years. However, theoretical calculations have never been abl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f852b185dc506b82bdb0f3017e83ddc5
https://doi.org/10.1021/acs.jpca.1c05672
https://doi.org/10.1021/acs.jpca.1c05672
Publikováno v:
Journal of Chemical Theory and Computation. 16:2296-2316
Even when starting with very poor initial guess, the iterative configuration interaction (iCI) approach [J. Chem. Theory Comput. 12, 1169 (2016)] for strongly correlated electrons can converge from above to full CI (FCI) very quickly by constructing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36d723f16c896a38e9b7022cfe2b1acd
https://doi.org/10.1021/acs.jctc.9b01200
https://doi.org/10.1021/acs.jctc.9b01200
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further enhanced (by up
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::29a3e952f013624695cf9b2a90aded30
http://arxiv.org/abs/2011.09096
http://arxiv.org/abs/2011.09096
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:
Mark R. Hoffmann, Run R. Li
Algorithms, and pilot implementations, of multi-CPU parallel versions of the second-order Generalized Van Vleck Perturbation Theory method for molecular electronic structure (GVVPT2) and of the perturbatively corrected multireference configuration in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::38953e7dc68922086c932db6510f5de6
https://doi.org/10.1016/bs.aiq.2020.04.004
https://doi.org/10.1016/bs.aiq.2020.04.004
Publikováno v:
Journal of Computational Chemistry. 38:2481-2499
Based on the generic "static-dynamic-static" framework for strongly coupled basis vectors (Liu and Hoffman, Theor. Chem. Acc. 2014, 133, 1481), an iterative Vector Interaction (iVI) method is proposed for computing multiple exterior or interior eigen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f157cea42f3e626d9200c6472f5f12e
https://doi.org/10.1002/jcc.24907
https://doi.org/10.1002/jcc.24907
Publikováno v:
Microbial Ecology
The Asian citrus psyllid (Diaphorina citri Kuwayama) is an insect pest capable of transmitting Candidatus Liberibacter asiaticus (CLas), the causal agent of citrus greening in North America. D. citri also harbors three endosymbionts, Wolbachia, Candi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65e353617c5c61e0be27c638634de273
http://europepmc.org/articles/PMC4944574
http://europepmc.org/articles/PMC4944574
Publikováno v:
Computation
Volume 6
Issue 3
Computation, Vol 6, Iss 3, p 45 (2018)
Volume 6
Issue 3
Computation, Vol 6, Iss 3, p 45 (2018)
Sparse matrix-vector multiplication (SpMV) can be used to solve diverse-scaled linear systems and eigenvalue problems that exist in numerous, and varying scientific applications. One of the scientific applications that SpMV is involved in is known as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18af19be2e0d1934ee1921b87124bac1
Dynamic electric properties are most commonly determined by applying linear and nonlinear response theory. This is often a sequential process as each order of response depends on the solution for the previous lower order. Response theory is a perturb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::05dffd6432e7869f0f0958dd22f6a77e
https://doi.org/10.1016/bs.aiq.2017.06.003
https://doi.org/10.1016/bs.aiq.2017.06.003