Výsledky vyhledávání - "Wagle, Kamal"

Dissertation/ Thesis

Importance of Self-Interaction Correction in Hydrogen-Bonded Water Clusters and Water-Ion Clusters

Autor: Wagle, Kamal

Density functional theory is the most commonly used computational tool to study properties of solids and molecules. Self-interaction error, that arises due to improper cancellation of the self-Hartree and the self exchange correlation energy, has lon

Externí odkaz: http://hdl.handle.net/20.500.12613/6463

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Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction

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

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Self-Interaction Correction in Water-Ion Clusters

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

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Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

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

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A Step in the Direction of Resolving the Paradox of Perdew-Zunger Self-interaction Correction. II. Gauge Consistency of the Energy Density at Three Levels of Approximation

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

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Stretched or noded orbital densities and self-interaction correction in density functional theory

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

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