搜索结果: 1-15 共查到“理学 density-functional”相关记录49条 . 查询时间(0.097 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...
Numerical Approximations of A Nonlinear Eigenvalue Problem and Applications to A Density Functional Model
Eigenvalue Galerkin discretization nonlinear numerical approximation density func- tional orbital-free
2012/8/10
In this paper, we study numerical approximations of a nonlinear eigenvalue problem and consider
applications to a density functional model. We prove the convergence of numerical approximations.
In 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...
Assessment of density functional approximations for the hemibonded structure of water dimer radical cation
Assessment of density functional approximations hemibonded structure water dimer radical cation Chemical Physics
2012/4/20
Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure of water dimer radi...
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...
Density Functional Resonance Theory: complex density functions, convergence, orbital energies, and functionals
Density Functional Resonance Theory complex density functions convergence orbital energies functionals
2012/2/29
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are s...
Photodissociation and Density Functional Calculations of Small VmOn+ Clusters
Mass spectrometry Mass-selection Photodissociation Vanadium oxide cluster
2012/4/5
Oxygen-poor vanadium oxide clusters, V2On+ (n=1, 2), V3On+ (n=1, 2, 3), and V4O3+, were produced by laser vaporization and were mass-selected and photodissociated with 532 and 266 nm photons. The geom...
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 ...
Constraining density functional approximations to yield self-interaction free potentials
Constraining density functional approximations self-interaction free potentials
2011/8/18
Abstract: Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to constrain the effective l...
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...
Density Functional Resonance Theory of Unbound Electronic Systems
Density Functional Resonance Theory Electronic Systems
2011/9/14
Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable a...
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-referen...