Search Results

• Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory

  Linda Hung, Chen Huang, Emily A. Carter

  2012-12-01

  41960 4751 Pages:135-161

• An Efficient Real Space Method for Orbital-Free Density-Functional Theory

  C. J. García-Cervera

  2018-03-24

  39859 3735 Pages:334-357

• Linear Scaling Discontinuous Galerkin Density Matrix Minimization Method with Local Orbital Enriched Finite Element Basis: 1-D Lattice Model System

  Tiao Lu, Wei Cai, Jianguo Xin, Yinglong Guo

  2014-08-05

  40750 3891 Pages:276-300

• Diffusion in Ni-Based Single Crystal Superalloys with Density Functional Theory and Kinetic Monte Carlo Method

  Min Sun, Zi Li, Guo-Zhen Zhu, Wen-Qing Liu, Shao-Hua Liu, Chong-Yu Wang

  2018-04-04

  41544 3240 Pages:603-618

• Short Note: A Remark on "An Efficient Real Space Method for Orbital-Free Density-Functional Theory"

  Carlos J. García-Cervera

  2008-03-01

  37964 4079 Pages:968-972

• Numerical Implementation of the Multicomponent Potential Theory of Adsorption in Python Using the NIST Refprop Database

  Raphaël Gervais Lavoie, Mathieu Ouellet, Jean Hamelin, Pierre Bénard

  2018-08-21

  47354 3590 Pages:1602-1625

• Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format

  Jun Fang, Xingyu Gao, Haifeng Song

  2019-07-02

  47260 3235 Pages:1196-1223

• Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment

  Da Meng, Bin Zheng, Guang Lin, Maria L. Sushko

  2014-11-08

  41580 3904 Pages:1298-1322

• The Hamiltonian Field Theory of the Von Mises Wave Equation: Analytical and Computational Issues

  Christian Cherubini, Simonetta Filippi

  2018-04-03

  40865 3356 Pages:758-769

• An Unconditionally Energy-Stable and Orthonormality-Preserving Scheme for the Kohn-Sham Gradient Flow Based Model Based on a Tetrahedral Spectral Element Method

  Hongfei Zhan, Ting Wang, Guanghui Hu

  2025-04-27

  9427 588 Pages:921-941

• A Nonnested Augmented Subspace Method for Kohn-Sham Equation

  Guanghui Hu, Hehu Xie, Fei Xu, Gang Zhao

  2026-02-15

  4033 181 Pages:417-447

• Quantum Chemical Calculations of Warfarin Sodium, Warfarin and Its Metabolites

  Emine Deniz (Calisir) Tekin, Figen Erkoc, Ilkay Yildiz, Sakir Erkoc

  2008-04-01

  38743 4736 Pages:161-176

• A General Algorithm for Calculating Irreducible Brillouin Zones

  Jeremy J. Jorgensen, John E. Christensen, Tyler J. Jarvis, Gus L. W. Hart

  2022-01-27

  46020 3483 Pages:495-515

• The Influence of Edge Energy on Step Flow Instability for Crystals with Bravais Versus Non-Bravais Lattice Structures

  Tim Krumwiede, Khoa D. Dinh, Christian Ratsch, Tim P. Schulze

  2020-03-06

  50463 4937 Pages:70-86

• Remarkable Thermal Contraction in Small Size Single-Walled Boron Nanotubes

  Xianhu Zha, Shuang Li, Ruiqin Zhang, Zijing Lin

  2014-07-06

  41238 4256 Pages:201-212

• First-Principle Calculations of Half-Metallic Double Perovskite La2BB'O6 (B,B'= 3d transition metal)

  Y. P. Liu, S. H. Chen, H. R. Fuh, Y. K. Wang

  2014-07-05

  40742 6349 Pages:174-185