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pro vyhledávání: '"Magyar, R A"'
Autor:
Magyar, R. J.
Given the time-evolution of an electron charge density, the local potential in Kohn-Sham time-dependent density functional theory (KS-TDDFT) can be modeled as a sum of instantaneous and dynamic contributions by assuming a certain form of the time-dep
Externí odkaz:
http://arxiv.org/abs/1611.02636
Autor:
Magyar, R. J.
Two of the most popular quantum mechanical models of interacting fermions are compared to each other and to potentially exact solutions for a pair of contact-interacting fermions trapped in a 1D double-well potential, a model of atoms in a quasi-1D o
Externí odkaz:
http://arxiv.org/abs/0708.3265
Magnetism in bare uncapped gold nano-clusters is explored from a density functional theory perspective with scalar relativistic effects included via the pseudo-potential. The computed electronic structures of various nano-clusters reveal that permane
Externí odkaz:
http://arxiv.org/abs/cond-mat/0610267
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of Frank-Condon acti
Externí odkaz:
http://arxiv.org/abs/physics/0410014
Autor:
Magyar, R. J., Burke, K.
Publikováno v:
Phys. Rev. A 70, 032508 (2004)
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for short-ranged i
Externí odkaz:
http://arxiv.org/abs/cond-mat/0402108
Publikováno v:
Phys. Rev. B 69, 045111 (2004)
The electronic structure of noble-gas solids is calculated within density functional theory's exact-exchange method (EXX) and compared with the results from the local-density approximation (LDA). It is shown that the EXX method does not reproduce the
Externí odkaz:
http://arxiv.org/abs/cond-mat/0307751
Publikováno v:
The Journal of Chemical Physics -- July 8, 2003 -- Volume 119, Issue 2, pp. 696-700
The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extrapolation of the accurate curve to the i
Externí odkaz:
http://arxiv.org/abs/physics/0301016
Coordinate scaling of each spin density separately is considered in spin density functional theory. A virial theorem relates the spin-scaled correlation energy to the spin-scaled correlation potentials. An adiabatic connection formula expresses energ
Externí odkaz:
http://arxiv.org/abs/cond-mat/0203611
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