Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Benjamin G. Peyton"'
We explore the framework of a real-time coupled cluster method with a focus on improving its computational efficiency. Propagation of the wave function via the time-dependent Schr\"odinger equation places high demands on computing resources, particul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48424d77f41b319f4565a57b818c81c8
http://arxiv.org/abs/2205.05175
http://arxiv.org/abs/2205.05175
Publikováno v:
The Journal of Physical Chemistry A. 124:4861-4871
The introduction of machine-learning (ML) algorithms to quantum mechanics enables rapid evaluation of otherwise intractable expressions at the cost of prior training on appropriate benchmarks. Many computational bottlenecks in the evaluation of accur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b09343f95fdfa51fbf3ee563bb16321
https://doi.org/10.1021/acs.jpca.0c02804
https://doi.org/10.1021/acs.jpca.0c02804
Autor:
D. Brandon Magers, Victor H. Chávez, Benjamin G. Peyton, Dominic A. Sirianni, Ryan C. Fortenberry, Ashley Ringer McDonald
Publikováno v:
ACS Symposium Series ISBN: 9780841298194
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::096647e8215a5ddaa92433fffc93d8d6
https://doi.org/10.1021/bk-2021-1387.ch008
https://doi.org/10.1021/bk-2021-1387.ch008
Autor:
Benjamin G. Peyton, T. Daniel Crawford
Publikováno v:
The Journal of Physical Chemistry A. 123:4500-4511
The underlying reasons for the poor convergence of the venerated many-body expansion (MBE) for higher-order response properties are investigated, with a particular focus on the impact of basis set superposition errors. Interaction energies, dipole mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b10fa21634241087dfd076843d0ce7f
https://doi.org/10.1021/acs.jpca.9b03864
https://doi.org/10.1021/acs.jpca.9b03864
Autor:
T. Daniel Crawford, Ashley Ringer McDonald, Grace Yin Stokes, Christopher E. Berndsen, Shveta Gupta, Arun K. Sharma, Caecilia Thuermer, Victor Ruan, Charles J. Weiss, Andrew Klose, Heidi P. Hendrickson, Kristina M. Lenn, Frank X. Vazquez, Kyle L. Williams, Blair A. Winograd, Ellen A. Mulvihill, Eitan Geva, Danfei Hu, Janet N. Ahn, Alyssa Lakatos, Jose Bello, Jonathan McTague, Jonathan J. Foley, D. Brandon Magers, Victor H. Chávez, Benjamin G. Peyton, Dominic A. Sirianni, Ryan C. Fortenberry, Geoffrey R. Hutchison, Dominique Sydow, Jaime Rodríguez-Guerra, Andrea Volkamer, Jessica A. Nash, Benjamin P. Pritchard
'This book is about Teaching Programming across the Chemistry Curriculum'--
Publikováno v:
Journal of Chemical Physics; 11/28/2023, Vol. 159 Issue 20, p1-10, 10p