搜索结果: 1-12 共查到“物理学 density-functional theory”相关记录12条 . 查询时间(0.104 秒)
Modeling core-hole screening in jellium clusters using density functional theory
Modeling core-hole screening jellium clusters density functional theory
2012/2/28
The screening of a 2p core-hole in Na clusters is investigated using density functional theory applied to an extended jellium model with an all-electron atom in the center. The study is related to rec...
Exact density functional theory with the density matrix renormalization group
density functional theory density matrix renormalization group electronic structure models
2011/8/17
Abstract: Combining density functional theory with controlled numerical methods for strongly correlated systems could greatly extend the range of both. We use the density matrix renormalization group ...
Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of...
Finite-Temperature Density-Functional Theory of Bose-Einstein Condensates
Finite-Temperature Density-Functional Theory Bose-Einstein Condensates
2010/11/25
The thermodynamic approach to density functional theory (DFT) is used to derive a versatile
theoretical framework for the treatment of finite–temperature (and in the limit, zero temperature)Bose–Eins...
Energy density in density functional theory: Application to crystalline defects and surfaces
Energy density density functional theory crystalline defects surfaces
2010/11/25
We propose a method to decompose the total energy of a supercell containing defects into
contributions of individual atoms, using the energy density formalism within density functional
theory. The s...
Time-Dependent Density Functional Theory for Driven Lattice Gas Systems with Interactions Driven Lattice Gas Systems with Interactions
Time-Dependent Density Functional Theory Driven Lattice Gas Systems
2010/11/23
We present a new method to describe the kinetics of driven lattice gases with particle-particle
interactions beyond hard-core exclusions. The method is based on the time-dependent density
functional...
A density-functional approach on the hexagonal graphene lattice is developed using an exact
numerical solution to the Hubbard model as the reference system. Both nearest-neighbour and up
to third ne...
Time-dependent current density functional theory on a lattice
Time-dependent current density functional theory lattice
2010/11/22
A rigorous formulation of time-dependent current density functional theory (TDCDFT) on a
lattice is presented. The density-to-potential mapping and the V-representability problems are
reduced to a s...
Mean Spherical Approximation-Based
Partitioned Density Functional Theory
mean spherical approximation density functional theory
direct correlation function
2007/8/15
2003Vol.40No.6pp.721-726DOI:
Mean Spherical Approximation-Based
Partitioned Density Functional Theory
ZHOU Shi-Qi
Institute of Modern Statistical Mechanics and Departmen...
Time-dependent density-functional theory for multicomponent systems
density-functional theory multicomponent systems
2007/6/6
The Runge-Gross version of the Hohenberg-Kohn-Sham density-functional theory is generalized to multicomponent systems.
A Bird's-Eye View of Density-Functional Theory
Density-functional theory Electronic-structure theory Electron correlation Many-body theory
2010/10/13
This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of S˜ao Paulo at S˜ao Carlos, Brazil, and at the VIII’th Summer...
Relativistic Density Functional Theory Method: Applications to Autoionization States of Atoms
atomic calculations relativistic effects Atoms
2010/4/9
A brief introductory information about the accurate atomic calculations using Density Functional Theory has been reviewed. How relativistic effects can be considered in atomic calculations through the...