The ONETEP linear-scaling density functional theory program

Determination of Secondary Species in Solution through Pump-Selective Transient Absorption Spectroscopy and Explicit-Solvent TDDFT

(2019) M. A. P. Turner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mutually polarizable QM/MM model with in situ optimized localized basis functions

(2019) Jacek Dziedzic et al.   JOURNAL OF CHEMICAL PHYSICS

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

(2019) Joshua T. Horton et al.   Journal of Chemical Information and Modeling

The future of force fields in computer-aided drug design

(2019) Daniel J Cole et al.   Future Medicinal Chemistry

Modification of O and CO binding on Pt nanoparticles due to electronic and structural effects of titania supports

(2019) Tom Ellaby et al.   JOURNAL OF CHEMICAL PHYSICS

Development and Validation of the Quantum Mechanical Bespoke Protein Force Field

(2019) Alice E. A. Allen et al.   ACS Omega

Systematic beyond-DFT study of binary transition metal oxides

(2019) Subhasish Mandal et al.   npj Computational Materials

Combining Embedded Mean-Field Theory with Linear-Scaling Density-Functional Theory

(2019) Joseph C. A. Prentice et al.   Journal of Chemical Theory and Computation

Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

(2018) Jolyon Aarons et al.   JOURNAL OF CHEMICAL PHYSICS

DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution

(2018) James C. Womack et al.   Journal of Chemical Theory and Computation

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

(2017) Valerio Vitale et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red

(2017) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein–Ligand Interactions

(2017) M. J. S. Phipps et al.   Journal of Chemical Theory and Computation

Embedded Mean-Field Theory with Block-Orthogonalized Partitioning

(2017) Feizhi Ding et al.   Journal of Chemical Theory and Computation

Linear-Response Time-Dependent Embedded Mean-Field Theory

(2017) Feizhi Ding et al.   Journal of Chemical Theory and Computation

Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics

(2017) Gabriele Boschetto et al.   Journal of Physical Chemistry C

Evidence of Correlated Static Disorder in the Fenna–Matthews–Olson Complex

(2017) Alexander S. Fokas et al.   Journal of Physical Chemistry Letters

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

Unravelling the Roles of Size, Ligands, and Pressure in the Piezochromic Properties of CdS Nanocrystals

(2017) Niccolò R. C. Corsini et al.   NANO LETTERS

Determination of band offsets, hybridization, and exciton binding in 2D semiconductor heterostructures

(2017) Neil R. Wilson et al.   Science Advances

A universal preconditioner for simulating condensed phase materials

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

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

(2016) Jacek Dziedzic et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package

(2016) James C. Womack et al.   JOURNAL OF CHEMICAL PHYSICS

Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design

(2016) M. J. S. Phipps et al.   Journal of Chemical Theory and Computation

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning

(2016) Daniel J. Cole et al.   Journal of Chemical Theory and Computation

Solvent Effects on Electronic Excitations of an Organic Chromophore

(2016) T. J. Zuehlsdorff et al.   Journal of Chemical Theory and Computation

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals

(2016) Narbe Mardirossian et al.   Journal of Physical Chemistry Letters

Linear-scaling density functional theory using the projector augmented wave method

(2016) Nicholas D M Hine   JOURNAL OF PHYSICS-CONDENSED MATTER

Applications of large-scale density functional theory in biology

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

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

(2016) E W Tait et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Multipurpose Black-Phosphorus/hBN Heterostructures

(2016) Gabriel C. Constantinescu et al.   NANO LETTERS

Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering

(2016) Steven Lukman et al.   Nature Communications

Challenges in large scale quantum mechanical calculations

(2016) Laura E. Ratcliff et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

(2015) Maximillian J. S. Phipps et al.   CHEMICAL SOCIETY REVIEWS

Electronic transport calculations in the onetep code: Implementation and applications

(2015) Robert A. Bell et al.   COMPUTER PHYSICS COMMUNICATIONS

Guided design of copper oxysulfide superconductors

(2015) Chuck-Hou Yee et al.   EPL

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

(2015) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

(2015) Alex Albaugh et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP

(2015) Valerio Vitale et al.   Journal of Chemical Theory and Computation

Embedded Mean-Field Theory

(2015) Mark E. Fornace et al.   Journal of Chemical Theory and Computation

Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles

(2015) Niccolo R. C. Corsini et al.   NANO LETTERS

Accurate and efficient linear scaling DFT calculations with universal applicability

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

Energy landscape and band-structure tuning in realisticMoS2/MoSe2heterostructures

(2015) Gabriel C. Constantinescu et al.   PHYSICAL REVIEW B

Canonical density matrix perturbation theory

(2015) Anders M. N. Niklasson et al.   PHYSICAL REVIEW E

Free Energy from Stationary Implementation of theDFT+DMFTFunctional

(2015) Kristjan Haule et al.   PHYSICAL REVIEW LETTERS

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes

(2014) Andrew J. Morris et al.   COMPUTER PHYSICS COMMUNICATIONS

Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms

(2014) Louis P. Lee et al.   Journal of Chemical Theory and Computation

Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils

(2014) Karl A. Wilkinson et al.   Journal of Chemical Theory and Computation

Large-Scale Density Functional Theory Transition State Searching in Enzymes

(2014) Greg Lever et al.   Journal of Physical Chemistry Letters

Improving the conductance of carbon nanotube networks through resonant momentum exchange

(2014) Robert A. Bell et al.   PHYSICAL REVIEW B

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

(2014) C. Weber et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

On spectral quadrature for linear-scaling Density Functional Theory

(2013) Phanish Suryanarayana   CHEMICAL PHYSICS LETTERS

Rational material design of mixed-valent high-Tcsuperconductors

(2013) Z. P. Yin et al.   EPL

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

(2013) Niccolò R. C. Corsini et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling time-dependent density-functional theory in the linear response formalism

(2013) T. J. Zuehlsdorff et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions

(2013) J. Dziedzic et al.   JOURNAL OF CHEMICAL PHYSICS

A variational method for density functional theory calculations on metallic systems with thousands of atoms

(2013) Álvaro Ruiz-Serrano et al.   JOURNAL OF CHEMICAL PHYSICS

Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning

(2013) Louis P. Lee et al.   Journal of Chemical Theory and Computation

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations

(2013) Karl Wilkinson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Toward Ab Initio Optical Spectroscopy of the Fenna–Matthews–Olson Complex

(2013) Daniel J. Cole et al.   Journal of Physical Chemistry Letters

Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules

(2013) Greg Lever et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids

(2013) Laura E. Ratcliff et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding

(2013) Cédric Weber et al.   PHYSICAL REVIEW LETTERS

Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy

(2012) C. Weber et al.   EPL

Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein

(2012) Jacek Dziedzic et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Pulay forces from localized orbitals optimized in situ using a psinc basis set

(2012) Álvaro Ruiz-Serrano et al.   JOURNAL OF CHEMICAL PHYSICS

Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

(2012) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

Natural bond orbital analysis in the ONETEP code: Applications to large protein systems

(2012) Louis P. Lee et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U

(2012) Daniel J. Cole et al.   Journal of Physical Chemistry Letters

Linear-scaling DFT + Uwith full local orbital optimization

(2012) David D. O’Regan et al.   PHYSICAL REVIEW B

Fermi-level pinning can determine polarity in semiconductor nanorods

(2012) Philip W. Avraam et al.   PHYSICAL REVIEW B

Vanadium Dioxide: A Peierls-Mott Insulator Stable against Disorder

(2012) Cédric Weber et al.   PHYSICAL REVIEW LETTERS

Temperature-Dependent Fermi Surface Evolution in Heavy FermionCeIrIn5

(2012) Hong Chul Choi et al.   PHYSICAL REVIEW LETTERS

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

An overview of the Amber biomolecular simulation package

(2012) Romelia Salomon-Ferrer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Minimal parameter implicit solvent model for ab initio electronic-structure calculations

(2011) J. Dziedzic et al.   EPL

Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

(2011) Nicholas D. M. Hine et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

Subspace representations inab initiomethods for strongly correlated systems

(2011) David D. O’Regan et al.   PHYSICAL REVIEW B

Factors influencing the distribution of charge in polar nanocrystals

(2011) Philip W. Avraam et al.   PHYSICAL REVIEW B

Calculating optical absorption spectra for large systems using linear-scaling density functional theory

(2011) Laura E. Ratcliff et al.   PHYSICAL REVIEW B

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

First-principles study of electronic and structural properties of CuO

(2011) Burak Himmetoglu et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Communication: Conical intersections using constrained density functional theory–configuration interaction

(2010) Benjamin Kaduk et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

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

Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials

(2010) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase

(2010) Marie-Pierre Gaigeot   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamical mean-field theory within the full-potential methods: Electronic structure ofCeIrIn5,CeCoIn5, andCeRhIn5

(2010) Kristjan Haule et al.   PHYSICAL REVIEW B

Projector self-consistentDFT+Uusing nonorthogonal generalized Wannier functions

(2010) David D. O’Regan et al.   PHYSICAL REVIEW B

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Pole-Based approximation of the Fermi-Dirac function

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

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation

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

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic charge densities generated using an iterative stockholder procedure

(2009) Timothy C. Lillestolen et al.   JOURNAL OF CHEMICAL PHYSICS

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

(2009) J. Peter Guthrie   JOURNAL OF PHYSICAL CHEMISTRY B

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface

(2009) Haijun Zhang et al.   Nature Physics

Direct minimization technique for metals in density functional theory

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW B

Electric Polarization in a Chern Insulator

(2009) Sinisa Coh et al.   PHYSICAL REVIEW LETTERS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations

(2009) Q. Hill et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

An efficient and accurate decomposition of the Fermi operator

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

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Block tridiagonal matrix inversion and fast transmission calculations

(2008) Dan Erik Petersen et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

(2008) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

The SIESTA method; developments and applicability

(2008) Emilio Artacho et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures

(2007) Patrick Huang et al.   Annual Review of Physical Chemistry

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

(2007) Marc Torrent et al.   COMPUTATIONAL MATERIALS SCIENCE