Orbital-free density functional theory study of the energetics of vacancy clustering and prismatic dislocation loop nucleation in aluminium

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

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

(2015) Sambit Das et al.   PHYSICAL REVIEW B

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

Energetics and nucleation of point defects in aluminum under extreme tensile hydrostatic stresses

(2014) Mrinal Iyer et al.   PHYSICAL REVIEW B

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

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

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

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

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

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

Prospects for accelerated development of high performance structural materials

(2011) Steven J. Zinkle et al.   JOURNAL OF NUCLEAR MATERIALS

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

Pentavacancy as the key nucleus for vacancy clustering in aluminum

(2011) Hao Wang et al.   PHYSICAL REVIEW B

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

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

(2009) Linda Hung et al.   CHEMICAL PHYSICS LETTERS

Orbital-free density functional theory simulations of dislocations in aluminum

(2009) Ilgyou Shin et al.   PHILOSOPHICAL MAGAZINE

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

Role of Macroscopic Deformations in Energetics of Vacancies in Aluminum

(2008) Vikram Gavini   PHYSICAL REVIEW LETTERS