Zobrazeno 1 - 10
of 114
pro vyhledávání: '"Koblar A. Jackson"'
Autor:
Priyanka B. Shukla, Prakash Mishra, Tunna Baruah, Rajendra R. Zope, Koblar A. Jackson, J. Karl Johnson
Publikováno v:
The Journal of Physical Chemistry A. 127:1750-1759
Autor:
Mark R. Pederson, Alexander I. Johnson, Kushantha P. K. Withanage, Sherab Dolma, Gustavo Bravo Flores, Zahra Hooshmand, Kusal Khandal, Peter O. Lasode, Tunna Baruah, Koblar A. Jackson
Publikováno v:
The Journal of Chemical Physics. 158:084101
A new algorithm based on a rigorous theorem and quantum data computationally mined from element 118 guarantees automated construction of initial Fermi–Löwdin-Orbital (FLO) starting points for all elements in the Periodic Table. It defines a means
Publikováno v:
The Journal of Chemical Physics. 158:064303
Complexes containing a transition metal atom with a 3 d4–3 d7 electron configuration typically have two low-lying, high-spin (HS) and low-spin (LS) states. The adiabatic energy difference between these states, known as the spin-crossover energy, is
Autor:
Jorge A. Vargas, Tunna Baruah, Sharmin Akter, Juan E. Peralta, Kamal Sharkas, Koblar A. Jackson, Rajendra R. Zope
Publikováno v:
Physical Chemistry Chemical Physics. 23:18678-18685
We examine the effect of removing self-interaction error (SIE) on the calculation of molecular polarizabilities in the local spin density (LSDA) and generalized gradient approximations (GGA). To this end, we utilize a database of 132 molecules taken
Autor:
Torsten Hahn, Juan E. Peralta, Jens Kortus, Kai Trepte, Alexander I Johnson, Lenz Fiedler, Jakob Kraus, Koblar A. Jackson, Sebastian Schwalbe
Publikováno v:
Journal of Computational Chemistry. 40:2843-2857
We present an interpretation of Fermi-orbital descriptors (FODs) and argue that these descriptors carry chemical bonding information. We show that a bond order derived from these FODs agrees well with reference values, and highlight that optimized FO
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
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
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:
Adrienn Ruzsinszky, Biswajit Santra, Shiqi Ruan, Santosh Adhikari, Niraj K. Nepal, Puskar Bhattarai, Koblar A. Jackson
Publikováno v:
The Journal of chemical physics. 153(18)
(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
Publikováno v:
The Journal of chemical physics. 153(16)
We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin density approxim