搜索结果: 1-15 共查到“理学 Density Functional Theory”相关记录23条 . 查询时间(0.126 秒)
Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
Electronic structure Kohn–Sham density functional theory Discontinuous Galerkin Adaptive local basis set Enrichment functions Eigenvalue problem
2015/7/14
Kohn–Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn–Sham Hamiltonian generally result...
Optimized local basis set for Kohn–Sham density functional theory
Electronic structure Kohn–Sham density functional theory Optimized local basis set Discontinuous Galerkin Trace minimization Molecular dynamics Pulay force GMRES Preconditioning
2015/7/14
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn–Sham density functional theory for both insulating and metallic systems. The optimized local ...
Element orbitals for Kohn-Sham density functional theory
Element orbitals Kohn-Sham density functional theory
2015/7/14
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as plane wa...
What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?
Density Functional Theory Artificial Catalytic Water Splitting
2014/8/21
Water splitting by artificial catalysts is a critical process in the production of hydrogen gas as an alternative fuel. In this paper, we examine the essential role of theoretical calculations, with p...
Bayesian approach to electron correlation in density functional theory
Bayesian electron correlation density functional theory Chemical Physics
2012/5/17
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT...
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 ...
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
derivative discontinuity Prediction density functional theory electrostatic description correlation potential
2011/8/5
Abstract: We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by...
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...
Density functional theory investigation of electrophilic addition reaction of chlorine to tricyclo[4.2.2.22,5]dodeca-1,5-diene
DFT calculations intrinsic reaction coordinates transannular reactions
2010/10/14
Potential energy surface (PES) of the tricyclo[4.2.2.22,5]dodeca- 1,5-diene (TCDD)-Cl2 system was studied by B3LYP/6-311+G(d,p) method and the configurations [reactants, molecular charge-transfer (CT)...