Optimized effective potential method for polymers
نویسندگان
چکیده
منابع مشابه
Relativistic optimized effective potential method-application to alkali metals.
We present a relativistic formulation of the optimized effective potential method (ROEP) and its implementation within the Korringa-Kohn-Rostoker multiple scattering formalism. The scheme is an all-electron approach, treating core and band states formally on the same footing. We use exact exchange (EXX) as an approximation to the exchange correlation functional. Numerical four-component wavefun...
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Current-spin-density-functional theory CSDFT provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin and orbital degrees of freedom. Unlike in the usual spindensity-functional theory, approximations to the exchange-correlation energy based on the model of the uniform electron gas face problems in practical applications. In this work, exp...
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متن کاملA parametrized optimized effective potential for atoms
The optimized effective potential equations for atoms have been solved by parametrizing the potential. The expansion is tailored to match the known asymptotic behaviour of the effective potential at both short and long distances. Both single configuration and multi-configuration trial wavefunctions are implemented. Applications to several atomic systems are presented, improving on previous work...
متن کاملThe role of orbital products in the optimized effective potential method.
The orbital products of occupied and virtual orbitals are employed as an expansion basis for the charge density generating the local potential in the optimized effective potential method thus avoiding the use of auxiliary basis sets. The high computational cost arising from the quadratic increase of the dimension of this product basis with system size can be greatly reduced by elimination of th...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2000
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.481334