Zobrazeno 1 - 10
of 179
pro vyhledávání: '"Santra, Biswajit"'
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
Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (H$_2$O) and heavy water (D$_2$O) within the isothermal-isobaric ensemble. In particular, the deep neural network is trained based o
Externí odkaz:
http://arxiv.org/abs/2012.05226
In the previous paper of this series [JCTC 2020, 16, 3757], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that exploits the inherent sparsity in the real-space evaluation of the EXX int
Externí odkaz:
http://arxiv.org/abs/2011.07209
The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light and heavy water are modeled by path-integral molecular dynamics based o
Externí odkaz:
http://arxiv.org/abs/2009.12429
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
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in systems t
Externí odkaz:
http://arxiv.org/abs/1911.10630
Autor:
Zope, Rajendra R., Yamamoto, Yoh, Diaz, Carlos, Baruah, Tunna, Peralta, Juan E., Jackson, Koblar A., Santra, Biswajit, Perdew, John P.
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), when applied in conjun
Externí odkaz:
http://arxiv.org/abs/1911.08659