Author: Daniel Neuhauser; Shlomo Pistinner; Arunima Coomar; Xu Zhang; Gang Lu;

Title: Dynamic kinetic energy potential for orbital-free density functional theory

Journal: JOURNAL OF CHEMICAL PHYSICS

Volume: 134

Year: 2011


Author: Bernhard Langwallner; Christoph Ortner; Endre Sueli;

Title: EXISTENCE AND CONVERGENCE RESULTS FOR THE GALERKIN APPROXIMATION OF AN ELECTRONIC DENSITY FUNCTIONAL

Journal: MATHEMATICAL MODELS & METHODS IN APPLIED SCIENCES

Volume: 20

Page: 2237 - 2265

Year: 2010


Author: Huajie Chen; Xingao Gong; Aihui Zhou;

Title: Numerical approximations of a nonlinear eigenvalue problem and applications to a density functional model

Journal: MATHEMATICAL METHODS IN THE APPLIED SCIENCES

Volume: 33

Page: 1723 - 1742

Year: 2010


Author: Paul E. Lammert;

Title: Well-behaved coarse-grained model of density-functional theory

Journal: PHYSICAL REVIEW A

Volume: 82

Year: 2010


Author: Linda Hung; Emily A. Carter;

Title: Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics

Journal: CHEMICAL PHYSICS LETTERS

Volume: 475

Page: 163 - 170

Year: 2009


Author: C. J. Garcia-Cervera; Jianfeng Lu; Yulin Xuan; Weinan E;

Title: Linear-scaling subspace-iteration algorithm with optimally localized nonorthogonal wave functions for Kohn-Sham density functional theory

Journal: PHYSICAL REVIEW B

Volume: 79

Year: 2009


Author: Gregory S. Ho; Vincent L. Ligneres; Emily A. Carter;

Title: Introducing PROFESS: A new program for orbital-free density functional theory calculations

Journal: COMPUTER PHYSICS COMMUNICATIONS

Volume: 179

Page: 839 - 854

Year: 2008


Author: Gregory S. Ho; Vincent L. Ligneres; Emily A. Carter;

Title: Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions

Journal: PHYSICAL REVIEW B

Volume: 78

Year: 2008


Author: Carlos J. Garcia-Cervera;

Title: A remark on "An efficient real space method for orbital-free density-functional theory"

Journal: COMMUNICATIONS IN COMPUTATIONAL PHYSICS

Volume: 3

Page: 968 - 972

Year: 2008


Author: Huajie Chen; Aihui Zhou;

Title: Orbital-Free Density Functional Theory for Molecular Structure Calculations

Journal: NUMERICAL MATHEMATICS-THEORY METHODS AND APPLICATIONS

Volume: 1

Page: 1 - 28

Year: 2008


Author: Weinan E; Jianfeng Lu;

Title: The continuum limit and QM-continuum approximation of quantum mechanical models of solids

Journal: COMMUNICATIONS IN MATHEMATICAL SCIENCES

Volume: 5

Page: 679 - 696

Year: 2007


Author: Carlos J. Garcia-Cervera; Jianfeng Lu; E. Weinan;

Title: A sub-linear scaling algorithm for computing the electronic structure of materials

Journal: COMMUNICATIONS IN MATHEMATICAL SCIENCES

Volume: 5

Page: 999 - 1026

Year: 2007