Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics

Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

(2015) Mohan Chen et al.   COMPUTER PHYSICS COMMUNICATIONS

Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics

(2015) Mrinal Iyer et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

Augmented Lagrangian formulation of orbital-free density functional theory

(2014) Phanish Suryanarayana et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization

(2014) Phani Motamarri et al.   PHYSICAL REVIEW B

Angular momentum dependent orbital-free density functional theory: Formulation and implementation

(2014) Youqi Ke et al.   PHYSICAL REVIEW B

Combining Kohn-Sham and orbital-free density-functional theory for Hugoniot calculations to extreme pressures

(2014) Daniel Sheppard et al.   PHYSICAL REVIEW E

Higher-order adaptive finite-element methods for Kohn–Sham density functional theory

(2013) P. Motamarri et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum

(2013) Ilgyou Shin et al.   PHYSICAL REVIEW B

Transport properties of lithium hydride at extreme conditions from orbital-free molecular dynamics

(2013) L. Burakovsky et al.   PHYSICAL REVIEW E

Angular-Momentum-Dependent Orbital-Free Density Functional Theory

(2013) Youqi Ke et al.   PHYSICAL REVIEW LETTERS

Higher-order adaptive finite-element methods for orbital-free density functional theory

(2012) Phani Motamarri et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Toward an orbital-free density functional theory of transition metals based on an electron density decomposition

(2012) Chen Huang et al.   PHYSICAL REVIEW B

Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations

(2012) Valentin V. Karasiev et al.   PHYSICAL REVIEW B

Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials

(2012) Junchao Xia et al.   PHYSICAL REVIEW B

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

A homogenization analysis of the field theoretic approach to the quasi-continuum method

(2011) Vikram Gavini et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

(2010) Linda Hung et al.   COMPUTER PHYSICS COMMUNICATIONS

A field theoretical approach to the quasi-continuum method

(2010) Mrinal Iyer et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

Effect of cell size on the energetics of vacancies in aluminum studied via orbital-free density functional theory

(2010) Balachandran Radhakrishnan et al.   PHYSICAL REVIEW B

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Orbital-free density functional theory simulations of dislocations in aluminum

(2009) Ilgyou Shin et al.   PHILOSOPHICAL MAGAZINE

Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics

(2009) D. A. Horner et al.   PHYSICAL REVIEW B

Transferable local pseudopotentials for magnesium, aluminum and silicon

(2008) Chen Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum simulation of materials at micron scales and beyond

(2008) Qing Peng et al.   PHYSICAL REVIEW B

Direct verification of mixing rules in the hot and dense regime

(2008) F. Lambert et al.   PHYSICAL REVIEW E