Exchange-correlation vector potentials and vorticity-dependent exchange-correlation energy densities in two-dimensional systems
نویسندگان
چکیده
منابع مشابه
Kohn - Sham potentials and exchange and correlation energy densities from one - and two - electron density matrices for
A definition of key quantities of the Kohn-Sham form of density-functional theory such as the exchangecorrelation potential vxc and the energy density «xc in terms of wave-function quantities ~oneand two-electron density matrices! is given. This allows the construction of vxc and «xc numerically as functions of r from ab initio wave functions. The behavior of the constructed exchange «x and cor...
متن کاملSpin and temperature dependent study of exchange and correlation in thick two-dimensional electron layers
The exchange and correlation Exc of strongly correlated electrons in two-dimensional 2D layers of finite width are studied as a function of the density parameter rs, spin-polarization and the temperature T. We explicitly treat strong-correlation effects via pair-distribution functions, and introduce an equivalent constantdensity approximation CDA applicable to all the inhomogeneous densities en...
متن کاملRigorous description of exchange-correlation energy of many-electron systems.
With the eigenfunctional theory, we study a general interacting electron system, and give a rigorous expression of its ground state energy, which is composed of two parts: one part is contributed by the non-interacting electrons, and the other one is represented by the correlation functions that are controlled by the electron correlation. Moreover, according to the rigorous expression of the gr...
متن کاملVorticity expansion approximation of the exchange-correlation energy functional in current density functional theory
We propose the vorticity expansion approximation VEA formulas of the exchange and correlation energy functionals of the current density functional theory CDFT . They have a form of the second-order expansion with respect to the vorticity. Expansion coefficients are determined by requiring them to satisfy exact relations that have been derived from scaling properties of exchange and correlation ...
متن کاملTheoretical 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 ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2004
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.69.155302