Zobrazeno 1 - 10
of 205
pro vyhledávání: '"S B, Trickey"'
Publikováno v:
The Journal of Physical Chemistry Letters. 13:12049-12054
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d8a7eb4e17cae1f7093b228cf6e1039
https://doi.org/10.1021/acs.jpclett.2c03388
https://doi.org/10.1021/acs.jpclett.2c03388
Publikováno v:
Matter and Radiation at Extremes, Vol 5, Iss 6, Pp 064403-064403-12 (2020)
We consider a steady-state (but transient) situation in which a warm dense aggregate is a two-temperature system with equilibrium electrons at temperature Te, ions at Ti, and Te ≠ Ti. Such states are achievable by pump–probe experiments. For warm
Externí odkaz:
https://doaj.org/article/2ee64e574313455f94387b7d9a6b6220
Autor:
Jeffrey Wrighton, Angel Albavera-Mata, Héctor Francisco Rodríguez, Tun S. Tan, Antonio C. Cancio, J. W. Dufty, S. B. Trickey
Publikováno v:
Letters in Mathematical Physics. 113
Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some mathematical prob
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c5b12efd57fa1abf4140566ff989728
https://doi.org/10.1007/s11005-023-01649-z
https://doi.org/10.1007/s11005-023-01649-z
Autor:
Joshua Hinz, Valentin V. Karasiev, S. X. Hu, Mohamed Zaghoo, Daniel Mejía-Rodríguez, S. B. Trickey, L. Calderín
Publikováno v:
Physical Review Research, Vol 2, Iss 3, p 032065 (2020)
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-generalized gradient approximation (GGA) exchange-correlation functional in ab initio Born-Oppenheimer molecular dynamics (BOMD) simulat
Externí odkaz:
https://doaj.org/article/43050f3ee368439fa21fde44b3021e4e
Publikováno v:
The Journal of chemical physics. 157(11)
The deviations from linearity of the energy as a function of the number of electrons that arise with current approximations to the exchange–correlation (XC) energy functional have important consequences for the frontier eigenvalues of molecules and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6900319cc442821ee8729e321c26a17
https://pubmed.ncbi.nlm.nih.gov/36137794
https://pubmed.ncbi.nlm.nih.gov/36137794
Publikováno v:
Nature. 600:E12-E14
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eaa3b6792b7626863bda98a3b2b3d4a1
https://doi.org/10.1038/s41586-021-04078-x
https://doi.org/10.1038/s41586-021-04078-x
Effects of finite-temperature quasiparticle self-energy corrections to x-ray absorption spectra are investigated within the finite-temperature quasiparticle local density GW approximation up to temperatures $T$ of order the Fermi temperature. To faci
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ece34fd0e6662b518e02764e0bda371
http://arxiv.org/abs/2208.02390
http://arxiv.org/abs/2208.02390
Autor:
S. B. Trickey, Daniel Mejía-Rodríguez
Publikováno v:
The Journal of Physical Chemistry A. 124:9889-9894
The recent major modification, r$^2$SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional is shown to give substantially better spin-crossover electronic energies (high spin minus low spin) on a be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e0fa8f66c659097dfc14f97385aa6c5
https://doi.org/10.1021/acs.jpca.0c08883
https://doi.org/10.1021/acs.jpca.0c08883
Publikováno v:
The Journal of Physical Chemistry A. 124:1334-1342
Two methods to calculate negative electron affinities systematically from ground-state density functional methods are presented. One makes use of the lowest unoccupied molecular orbital energy shift provided by approximate inclusion of derivative dis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c81efc94175fa40eeedea55cfd79516
https://doi.org/10.1021/acs.jpca.9b10956
https://doi.org/10.1021/acs.jpca.9b10956
Publikováno v:
The Journal of Chemical Physics. 157:149903
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca96cf7650e79f694a0322196073a2e5
https://doi.org/10.1063/5.0127443
https://doi.org/10.1063/5.0127443