Communication: Compact orbitals enable low-cost linear-scaling ab initio molecular dynamics for weakly-interacting systems

Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code

(2016) Takao Otsuka et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Perspective: Methods for large-scale density functional calculations on metallic systems

(2016) Jolyon Aarons et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and efficient linear scaling DFT calculations with universal applicability

(2015) Stephan Mohr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

(2015) Ayako Nakata et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms

(2014) Michiaki Arita et al.   Journal of Chemical Theory and Computation

Second generation Car-Parrinello molecular dynamics

(2014) Thomas D. Kühne   Wiley Interdisciplinary Reviews-Computational Molecular Science

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

(2013) Rustam Z. Khaliullin et al.   Journal of Chemical Theory and Computation

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation

(2013) Helen van Aggelen et al.   PHYSICAL REVIEW A

Linear-scaling self-consistent field methods for large molecules

(2013) Jörg Kussmann et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics

(2012) M. J. Cawkwell et al.   JOURNAL OF CHEMICAL PHYSICS

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase

(2012) Joost VandeVondele et al.   Journal of Chemical Theory and Computation

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

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

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

(2011) Martin Brehm et al.   Journal of Chemical Information and Modeling

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

(2011) Lin Lin et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals

(2011) Nicholas D. M. Hine et al.   PHYSICAL REVIEW B

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations for millions of atoms with density functional theory: linear scaling shows its potential

(2010) D R Bowler et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Large-scale efficient Langevin dynamics, and why it works

(2009) Jiayu Dai et al.   EPL

Extended Born-Oppenheimer Molecular Dynamics

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