Search Results

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

  Linda Hung, Chen Huang & Emily A. Carter

  2012-12-01

  41799 4659 Pages:135-161

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

  C. J. García-Cervera

  2018-03-24

  39697 3692 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

  40615 3849 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

  41390 3191 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

  37802 4026 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

  47154 3508 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

  47030 3161 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

  41390 3831 Pages:1298-1322

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

  Christian Cherubini & Simonetta Filippi

  2018-04-03

  40705 3289 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

  201 53 Pages:921-941

• A Nonnested Augmented Subspace Method for Kohn-Sham Equation

  Guanghui Hu, Hehu Xie, Fei Xu, Gang Zhao

  2025-11-28

  911 44 Pages:417-447

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

  Emine Deniz (Çalisir) Tekin, Figen Erkoç, Ilkay Yildiz & Sakir Erkoç

  2008-04-01

  38580 4628 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

  45664 3353 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

  50282 4817 Pages:70-86

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

  Xianhu Zha, Shuang Li, Ruiqin Zhang & Zijing Lin

  2014-07-06

  41074 4164 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

  40547 6171 Pages:174-185