Quantal Density Functional Theory (Sahni, Viraht)
نویسندگان
چکیده
منابع مشابه
Quantal density functional theory of excited states.
We explain by quantal density functional theory the physics of mapping from any bound nondegenerate excited state of Schrödinger theory to an S system of noninteracting fermions with equivalent density and energy. The S system may be in a ground or excited state. In either case, the highest occupied eigenvalue is the negative of the ionization potential. We demonstrate this physics with example...
متن کاملWigner High-Electron-Correlation Regime of Nonuniform Density Systems: A Quantal-Density-Functional-Theory Study
WIGNER HIGH-ELECTRON-CORRELATION REGIME OF NON-UNIFORM DENSITY SYSTEMS: A QUANTAL-DENSITY-FUNCTIONAL-THEORY STUDY by DOUGLAS M. ACHAN Advisor: Prof. Lou Massa The Wigner regime of a system of electrons in an external field is characterized by a low electron density and a high electron-interaction energy relative to the kinetic energy. The low correlation regime is in turn described by a high el...
متن کاملCurrent-density Functional Theory of Time-dependent Linear Response in Quantal Fluids: Recent Progress
Vignale and Kohn have recently formulated a local density approximation to the time-dependent linear response of an inhomogeneous electron system in terms of a vector potential for exchange and correlation. The vector potential depends on the induced current density through spectral kernels to be evaluated on the homogeneous electron gas. After a brief review of their theory, the case of inhomo...
متن کاملInvestigation of Nickle nanoclusters properties by density functional theory
Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...
متن کاملA Density Functional Theory Study of Boron Nitride Nano-Ribbons
The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...
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: Journal of Chemical Education
سال: 2005
ISSN: 0021-9584,1938-1328
DOI: 10.1021/ed082p1476.2