Performance Analysis of Electronic Structure Codes on HPC Systems: A Case Study of SIESTA

Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car–Parrinello calculations

(2013) Nicola Varini et al.   COMPUTER PHYSICS COMMUNICATIONS

The orbital minimization method for electronic structure calculations with finite-range atomic basis sets

(2013) Fabiano Corsetti   COMPUTER PHYSICS COMMUNICATIONS

Introducing k-point parallelism into VASP

(2012) Asimina Maniopoulou et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Accelerating VASP electronic structure calculations using graphic processing units

(2012) Mohamed Hacene et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations

(2011) T. Auckenthaler et al.   PARALLEL COMPUTING

Architecture of Qbox: A scalable first-principles molecular dynamics code

(2010) F. Gygi   IBM JOURNAL OF RESEARCH AND DEVELOPMENT

An efficient implementation of a QM–MM method in SIESTA

(2010) Carlos F. Sanz-Navarro et al.   THEORETICAL CHEMISTRY ACCOUNTS

ABINIT: First-principles approach to material and nanosystem properties

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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures

(2009) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

(2008) N.D.M. Hine et al.   COMPUTER PHYSICS COMMUNICATIONS

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

Large-scale ab initio calculations based on three levels of parallelization

(2007) François Bottin et al.   COMPUTATIONAL MATERIALS SCIENCE