Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Alexander I Johnson"'
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
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:
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
Publikováno v:
The Journal of chemical physics. 151(17)
The chiral Fe3O(NC5H5)3(O2CC6H5)6 molecular cation, with C3 symmetry, is composed of three six-fold coordinated spin-carrying Fe3+ cations that form a perfect equilateral triangle. Experimental reports demonstrating the spin-electric effect in this s
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