Evaluation of exchange-correlation energy, potential, and stress
نویسندگان
چکیده
منابع مشابه
Theoretical Study of Structural and Electronic Properties in B12N12: Exchange, correlation energy and NBO analysis
In this paper, Exchange and Correlation energies of boron nitride with the formula of B12N12 are calculated by using the DFT methods with STO-3G, 6-31G AND 6-311G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange ...
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Most approximate exchange-correlation functionals used within density-functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is useful since, for exchange, exact relations exist under uniform density scaling and spin scaling. In the past, accurate exchange-correlation potentials have b...
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15 صفحه اولExchange-Correlation Energy Density from Virial Theorem
The virial of the exchange potential in density functional theory yields the exchange energy, but the virial of the correlation potential does not yield the correlation energy. Via the adiabatic connection formula, we define a hypercorrelated potential whose virial is exactly the correlation energy. This exchange-correlation energy density is uniquely determined by the exchange-correlation ener...
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The adiabatic-connection fluctuation-dissipation theorem (ACFDT) provides a formal frame work to treat the exchange-correlation energy. Under the random phase approximation (RPA), the effect of the exchange-correlation kernel is neglected, leading to the so-called EXX/RPA method. It has been shown that EXX/RPA yields overall a good description of structural properties of materials with differen...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2001
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.64.165110