Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Kushantha Withanage"'
Publikováno v:
Molecular Simulation. 45:1426-1431
The ligand effects on the structures and properties (energetics, binding energies, charge distribution and optical properties) of the (CdSe)n clusters (n = 3, 6, and 10) with P-containing (PH3, PH2...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ea9290e90520cb9f6f2a74ebbdccaf4
https://doi.org/10.1080/08927022.2019.1642473
https://doi.org/10.1080/08927022.2019.1642473
Autor:
Kushantha Withanage, Tunna Baruah, John P. Perdew, Juan E. Peralta, Puskar Bhattarai, Koblar A. Jackson, Rajendra R. Zope
Publikováno v:
The Journal of chemical physics. 154(2)
The Perdew-Zunger self-interaction correction (PZ-SIC) removes unphysical electron self-interaction from calculations employing standard density functional approximations. Doing so improves many computed properties, bringing them into better agreemen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::062cd821b410bd7aa6f104230a9b2b6c
https://pubmed.ncbi.nlm.nih.gov/33445898
https://pubmed.ncbi.nlm.nih.gov/33445898
Publikováno v:
The Journal of Chemical Physics. 156:231103
This paper introduces the use of complex Fermi orbital descriptors (FODs) in the Fermi–Löwdin self-interaction-corrected density functional theory (FLOSIC). With complex FODs, the Fermi–Löwdin orbitals (FLOs) that are used to evaluate the SIC c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::faeea79f2bab03a17a16cd3d17df21fb
https://doi.org/10.1063/5.0091212
https://doi.org/10.1063/5.0091212
Autor:
Tunna Baruah, Koblar A. Jackson, Yoh Yamamoto, Der‐You Kao, Sebastian Schwalbe, Jens Kortus, Rajendra R. Zope, Torsten Hahn, Kai Trepte, Kushantha Withanage, Juan E. Peralta
Publikováno v:
Journal of Computational Chemistry. 40:820-825
We derived, implemented, and thoroughly tested the complete analytic expression for atomic forces, consisting of the Hellmann-Feynman term and the Pulay correction, for the Fermi-Lowdin orbital self-interaction correction (FLO-SIC) method. Analytic f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::629330733a7438babd630c510dd8c925
https://doi.org/10.1002/jcc.25767
https://doi.org/10.1002/jcc.25767
Autor:
Kai Trepte, Tunna Baruah, Kushantha Withanage, Juan E. Peralta, Koblar A. Jackson, Rajendra R. Zope
Publikováno v:
Journal of Chemical Theory and Computation. 14:4122-4128
The Fermi-Löwdin orbital self-interaction correction (FLOSIC) formalism is a novel method for implementing the Perdew-Zunger self-interaction correction (PZ-SIC) in density functional theory calculations. In this paper we consider how the use of Fer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86202eb1e634969cfa584f1c3eea1285
https://doi.org/10.1021/acs.jctc.8b00344
https://doi.org/10.1021/acs.jctc.8b00344
Autor:
Yoh Yamamoto, Kamal Sharkas, Rajendra R. Zope, Tunna Baruah, Koblar A. Jackson, Kushantha Withanage, Juan E. Peralta, Alexander I Johnson
Publikováno v:
The Journal of chemical physics. 151(17)
Spurious electron self-interaction in density functional approximations (DFAs) can lead to inaccurate predictions of charge transfer in heteronuclear molecules that manifest as errors in calculated electrostatic dipoles. Here, we show the magnitude o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4aa384e72f71e140af998cf0f6cc705b
https://pubmed.ncbi.nlm.nih.gov/31703485
https://pubmed.ncbi.nlm.nih.gov/31703485
Autor:
Carlos Diaz, Rajendra P. Joshi, Sharmin Akter, Rajendra R. Zope, Tunna Baruah, Kushantha Withanage, Juan E. Peralta, Chandra Shahi, John P. Perdew, Koblar A. Jackson, Yoh Yamamoto
Publikováno v:
Physical Review A. 100
The static electric dipole polarizability of a system is a measure of the binding of its electrons. In density functional theory calculations, this binding is weakened by the presence of unphysical self-interaction in the density functional approxima
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c5cbfba1e48febc64717e92e3156f4b9
https://doi.org/10.1103/physreva.100.012505
https://doi.org/10.1103/physreva.100.012505
The ligand effects on the structures and properties (energetics, binding energies, charge distribution and optical properties) of the (CdSe)n clusters (n = 3, 6, and 10) with P-containing (PH3, PH2Me, PHMe2 and PMe3) and N-containing (NH3, NH2Me, NHM
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::336caafa6298d236ac18850fa029eabe
Autor:
Alexander I Johnson, Kai Trepte, Rajendra P. Joshi, Kamal Sharkas, Koblar A. Jackson, Kushantha Withanage, Juan E. Peralta
Publikováno v:
Journal of Physics: Conference Series. 1290:012002
The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to minimize the DFT-S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3bb64a972c7a3dcc36c5e43f912ee2f1
https://doi.org/10.1088/1742-6596/1290/1/012002
https://doi.org/10.1088/1742-6596/1290/1/012002
Autor:
Koblar A. Jackson, Jens Kortus, Torsten Hahn, Javaria Batool, Der-you Kao, Kushantha Withanage
Publikováno v:
The Journal of Chemical Physics. 147:164107
In the Fermi-Löwdin orbital method for implementing self-interaction corrections (FLO-SIC) in density functional theory (DFT), the local orbitals used to make the corrections are generated in a unitary-invariant scheme via the choice of the Fermi or
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::28154b83ee36ad22b7962d362e33cf21
https://doi.org/10.1063/1.4996498
https://doi.org/10.1063/1.4996498