Large scale and linear scaling DFT with the CONQUEST code

Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport

(2019) Yueqi Li et al.   NATURE MATERIALS

Computing the self-consistent field in Kohn-Sham density functional theory

(2019) Nick Woods et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Highly accurate local basis sets for large-scale DFT calculations in conquest

(2019) David R. Bowler et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

DFT study of undoped and As-doped Si nanowires approaching the bulk limit

(2019) Chathurangi Kumarasinghe et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

(2018) M.J. van Setten et al.   COMPUTER PHYSICS COMMUNICATIONS

Structural properties of silicon–germanium and germanium–silicon core–shell nanowires

(2018) Conn O’Rourke et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene–metal interfaces

(2018) Carlos Romero-Muñiz et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Next generation extended Lagrangian first principles molecular dynamics

(2017) Anders M. N. Niklasson   JOURNAL OF CHEMICAL PHYSICS

Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory

(2017) Ayako Nakata et al.   Journal of Chemical Theory and Computation

Canonical-ensemble extended Lagrangian Born–Oppenheimer molecular dynamics for the linear scaling density functional theory

(2017) Teruo Hirakawa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

A universal preconditioner for simulating condensed phase materials

(2016) David Packwood et al.   JOURNAL OF CHEMICAL PHYSICS

Applications of large-scale density functional theory in biology

(2016) Daniel J Cole et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Optimization algorithm for the generation of ONCV pseudopotentials

(2015) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

(2015) Franz Knuth et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

HONPAS: A linear scaling open-source solution for large system simulations

(2014) Xinming Qin et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST

(2014) Ayako Nakata et al.   Journal of Chemical Theory and Computation

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

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

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science

(2014) A Marek et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density-functional theory study of gramicidin A ion channel geometry and electronic properties

(2013) M. Todorovic et al.   Journal of the Royal Society Interface

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Characterization of Impurity Doping and Stress in Si/Ge and Ge/Si Core–Shell Nanowires

(2012) Naoki Fukata et al.   ACS Nano

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

Performance comparison of parallel eigensolvers based on a contour integral method and a Lanczos method

(2012) Ichitaro Yamazaki et al.   PARALLEL COMPUTING

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

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

Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening

(2011) Honghui Shang et al.   JOURNAL OF CHEMICAL PHYSICS

LIBERI: Library for numerical evaluation of electron-repulsion integrals

(2010) Masayuki Toyoda et al.   COMPUTER PHYSICS COMMUNICATIONS

Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis

(2010) M.J. Rayson   COMPUTER PHYSICS COMMUNICATIONS

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

Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation

(2009) Anders M. N. Niklasson et al.   JOURNAL OF CHEMICAL PHYSICS

Numerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivatives

(2009) Masayuki Toyoda et al.   JOURNAL OF CHEMICAL PHYSICS

Isothermal-isobaric molecular dynamics using stochastic velocity rescaling

(2009) Giovanni Bussi et al.   JOURNAL OF CHEMICAL PHYSICS

Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals

(2009) Antonio S. Torralba et al.   Journal of Chemical Theory and Computation

Highly efficient method for Kohn-Sham density functional calculations of500–10 000atom systems

(2009) M. J. Rayson et al.   PHYSICAL REVIEW B

Efficient solution of Poisson’s equation using discrete variable representation basis sets for Car–Parrinello ab initio molecular dynamics simulations with cluster boundary conditions

(2008) Hee-Seung Lee et al.   JOURNAL OF CHEMICAL PHYSICS

A linear-scaling spectral-element method for computing electrostatic potentials

(2008) Mark A. Watson et al.   JOURNAL OF CHEMICAL PHYSICS

Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST

(2008) A S Torralba et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accuracy of order-Ndensity-functional theory calculations on DNA systems using CONQUEST

(2008) T Otsuka et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The Energetics of Hut-Cluster Self-Assembly in Ge/Si(001) from Linear-Scaling DFT Calculations

(2008) Tsuyoshi Miyazaki et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo et al.   PHYSICAL REVIEW B

Kinetically Suppressed Ostwald Ripening ofGe/Si(100)Hut Clusters

(2008) Michael R. McKay et al.   PHYSICAL REVIEW LETTERS

Extended Born-Oppenheimer Molecular Dynamics

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