Data processing: structural design – modeling – simulation – and em – Modeling by mathematical expression
Reexamination Certificate
2007-03-02
2011-12-20
Shah, Kamini S (Department: 2128)
Data processing: structural design, modeling, simulation, and em
Modeling by mathematical expression
C703S013000
Reexamination Certificate
active
08082131
ABSTRACT:
By receiving input of a crystal structure and atom numbers, and specifying an atom group that can generate fluctuations from an electronic state calculation of a normal Kohn-Sham theory, an electronic state calculation device calculates a reference system. Next, based on an extended Kohn-Sham theory, the electronic state calculation device performs self-consistent calculation for an effective many-body system, then determines whether or not density fluctuations obtained for the reference system and density fluctuations obtained by the self-consistent calculation coincide with each other, and in a case of coincidence, acquires parameters of an exchange correlation energy and a local interaction. By the acquired parameters, an effective Hamiltonian is decided, and optimization of an electronic state is performed for a known crystal structure.
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Chaclas George N.
Day Herng-Der
Edwards Wildman Palmer LLP
Osaka University
Schechter Peter C.
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