Self-consistent field theory based molecular dynamics with linear system-size scaling

Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water

(2014) Thomas D. Kühne et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Liquid methane at extreme temperature and pressure: Implications for models of Uranus and Neptune

(2013) D. Richters et al.   JETP LETTERS

Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments

(2013) Chao Zhang et al.   Journal of Physical Chemistry Letters

First-principles study of the amorphous In3SbTe2phase change compound

(2013) Jan H. Los et al.   PHYSICAL REVIEW B

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

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

Density-functional tight binding-an approximate density-functional theory method

(2012) Gotthard Seifert et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Car-Parrinello molecular dynamics

(2011) Jürg Hutter   Wiley Interdisciplinary Reviews-Computational Molecular Science

Structure and Phase Boundaries of Compressed Liquid Hydrogen

(2010) Isaac Tamblyn et al.   PHYSICAL REVIEW LETTERS

Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations

(2010) M. A. Morales et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Pole-Based approximation of the Fermi-Dirac function

(2009) Lin Lin et al.   CHINESE ANNALS OF MATHEMATICS SERIES B

Large-scale efficient Langevin dynamics, and why it works

(2009) Jiayu Dai et al.   EPL

Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems

(2009) Lin Lin et al.   PHYSICAL REVIEW B

An efficient and accurate decomposition of the Fermi operator

(2008) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic data distribution and load balancing with space-filling curves: implementation in CONQUEST

(2008) V Brázdová et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Extended Born-Oppenheimer Molecular Dynamics

(2008) Anders M. N. Niklasson   PHYSICAL REVIEW LETTERS