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of 49
pro vyhledávání: '"Bhattarai, Puskar"'
Dissertation/ Thesis
Autor:
Bhattarai, Puskar
The Kohn-Sham density functional theory (KS-DFT) finds an approximate solution for the many-electron problem for the ground state energy and density by solving the self-consistent one-electron Schr\"{o}dinger equations. KS-DFT would be an exact theor
Externí odkaz:
http://hdl.handle.net/20.500.12613/6534
Publikováno v:
In European Journal of Radiology May 2024 174
Autor:
Bhattarai, Puskar, Santra, Biswajit, Wagle, Kamal, Yamamoto, Yoh, Zope, Rajendra R., Ruzsinszky, Adrienn, Jackson, Koblar Alan, Perdew, John P.
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:
http://arxiv.org/abs/2101.02743
Autor:
Wagle, Kamal, Santra, Biswajit, Bhattarai, Puskar, Shahi, Chandra, Pederson, Mark R., Jackson, Koblar A., Perdew, John P.
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:
http://arxiv.org/abs/2012.13469
Autor:
Adhikari, Santosh, Santra, Biswajit, Ruan, Shiqi, Bhattarai, Puskar, Nepal, Niraj K., Jackson, Koblar A., Ruzsinszky, Adrienn
(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occupied orbital (HO) eigenvalue, DFAs notoriously underestimate them com
Externí odkaz:
http://arxiv.org/abs/2008.05057
Autor:
Kaplan, Aaron D., Santra, Biswajit, Bhattarai, Puskar, Wagle, Kamal, Chowdhury, Shah Tanvir ur Rahman, Bhetwal, Pradeep, Yu, Jie, Tang, Hong, Burke, Kieron, Levy, Mel, Perdew, John P.
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:
http://arxiv.org/abs/2007.01917
Autor:
Bhattarai, Puskar, Wagle, Kamal, Shahi, Chandra, Yamamoto, Yoh, Romero, Selim, Santra, Biswajit, Zope, Rajendra R., Peralta, Juan E., Jackson, Koblar A., Perdew, John P.
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:
http://arxiv.org/abs/2004.12233
Autor:
Shahi, Chandra, Bhattarai, Puskar, Wagle, Kamal, Santra, Biswajit, Schwalbe, Sebastian, Hahn, Torsten, Kortus, Jens, Jackson, Koblar A., Peralta, Juan E., Trepte, Kai, Lehtola, Susi, Nepal, Niraj K., Myneni, Hemanadhan, Neupane, Bimal, Adhikari, Santosh, Ruzsinszky, Adrienn, Yamamoto, Yoh, Baruah, Tunna, Zope, Rajendra R., Perdew, John P.
Publikováno v:
J. Chem. Phys. 150, 174102 (2019)
Semi-local 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 cl
Externí odkaz:
http://arxiv.org/abs/1903.00611
Akademický článek
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Autor:
Bhattarai, Puskar, Taha, Ahmed, Soni, Bhavin, Thakuri, Deepa S., Ritter, Erin, Chand, Ganesh B.
Publikováno v:
Brain Informatics; 12/3/2023, Vol. 10 Issue 1, p1-14, 14p