Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Kamal Wagle"'
Autor:
Lauren Albert, Ellen Kaehr, Kamal Wagle, Jennifer L. Carnahan, Kristi M. Lieb, Kathleen T. Unroe
Publikováno v:
Journal of the American Geriatrics Society
INTRODUCTION: Older adults are at greater risk of both infection with and mortality from COVID-19 Many United States nursing homes have been devastated by the COVID-19 pandemic, yet little has been described regarding the typical disease course in th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec612afe46a8a144b97e28aef6b14cba
https://pubmed.ncbi.nlm.nih.gov/34058012
https://pubmed.ncbi.nlm.nih.gov/34058012
Autor:
Biswajit Santra, John P. Perdew, Mark R. Pederson, Kamal Wagle, Chandra Shahi, Puskar Bhattarai, Koblar A. Jackson
We study the importance of self-interaction errors in density functional approximations for various water-ion clusters. We have employed the Fermi-L\"owdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE, and SCAN to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::555512f24e2472f392f3853ffc2b9293
http://arxiv.org/abs/2012.13469
http://arxiv.org/abs/2012.13469
Autor:
Biswajit Santra, Shah Tanvir ur Rahman Chowdhury, John P. Perdew, Kamal Wagle, Aaron D. Kaplan, Pradeep Bhetwal, Puskar Bhattarai, Kieron Burke, Hong Tang, Mel Levy, Jie Yu
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of approximations i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a05b15d69dd4ba7357ab0cbfcd725fc7
http://arxiv.org/abs/2007.01917
http://arxiv.org/abs/2007.01917
Autor:
Kamal Wagle, Rajendra R. Zope, Kamal Sharkas, Tunna Baruah, John P. Perdew, Sharmin Akter, Juan E. Peralta, Biswajit Santra, Koblar A. Jackson
Publikováno v:
Proc Natl Acad Sci U S A
We gauge the importance of self-interaction errors in density functional approximations (DFAs) for the case of water clusters. To this end, we used the Fermi–Löwdin orbital self-interaction correction method (FLOSIC) to calculate the binding energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::534b040f1903ca1328134cd51f341c3e
https://pubmed.ncbi.nlm.nih.gov/32393631
https://pubmed.ncbi.nlm.nih.gov/32393631
Autor:
Koblar A. Jackson, Biswajit Santra, Rajendra R. Zope, Adrienn Ruzsinszky, John P. Perdew, Yoh Yamamoto, Puskar Bhattarai, Kamal Wagle
Publikováno v:
The Journal of Chemical Physics. 154:094105
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for the properties that involve significant self-interaction error(SIE), as in stretched bond situations, but overcorrects for e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a1f57d0d8aeaafdb131f490329594036
https://doi.org/10.1063/5.0041646
https://doi.org/10.1063/5.0041646
Autor:
Selim Romero, John P. Perdew, Rajendra R. Zope, Yoh Yamamoto, Puskar Bhattarai, Biswajit Santra, Koblar A. Jackson, Juan E. Peralta, Chandra Shahi, Kamal Wagle
Publikováno v:
The Journal of Chemical Physics. 152:214109
The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional. Unfortunately
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7839d913f223c47d45f0b277609bba60
https://doi.org/10.1063/5.0010375
https://doi.org/10.1063/5.0010375
Publikováno v:
Physical Review B. 98
Under pressure, a quasi-two-dimensional electron gas can collapse toward the true two-dimensional (2D) limit. In this limit, the exact exchange-correlation energy per electron has a known finite limit, but general-purpose semilocal approximate densit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::305e6ff5ace8235c1cdf080081525ffc
https://doi.org/10.1103/physrevb.98.085147
https://doi.org/10.1103/physrevb.98.085147
Autor:
Sebastian Schwalbe, Tunna Baruah, Puskar Bhattarai, Susi Lehtola, Torsten Hahn, Kai Trepte, Biswajit Santra, Chandra Shahi, Adrienn Ruzsinszky, Koblar A. Jackson, Niraj K. Nepal, John P. Perdew, Jens Kortus, Rajendra R. Zope, Santosh Adhikari, Hemanadhan Myneni, Juan E. Peralta, Kamal Wagle, Yoh Yamamoto, Bimal Neupane
Publikováno v:
The Journal of Chemical Physics. 150:174102
Semilocal approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less familiar but clo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90e349550885d5b1223a8cc699efb392
https://doi.org/10.1063/1.5087065
https://doi.org/10.1063/1.5087065