Quantum ESPRESSO toward the exascale

Many-body perturbation theory calculations using the yambo code

(2019) D Sangalli et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

SternheimerGW: A program for calculating GW quasiparticle band structures and spectral functions without unoccupied states

(2019) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

Wannier90 as a community code: new features and applications

(2019) Giovanni Pizzi 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

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

(2018) Jeongnim Kim et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database

(2018) Miguel Quirós et al.   Journal of Cheminformatics

i-PI 2.0: A universal force engine for advanced molecular simulations

(2018) Venkat Kapil et al.   COMPUTER PHYSICS COMMUNICATIONS

Spin dynamics from time-dependent density functional perturbation theory

(2018) Tommaso Gorni et al.   EUROPEAN PHYSICAL JOURNAL B

Precision and efficiency in solid-state pseudopotential calculations

(2018) Gianluca Prandini et al.   npj Computational Materials

eQE: An open-source density functional embedding theory code for the condensed phase

(2017) Alessandro Genova et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions

(2016) S. Poncé et al.   COMPUTER PHYSICS COMMUNICATIONS

COD::CIF::Parser: an error-correcting CIF parser for the Perl language

(2016) Andrius Merkys et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Optimization algorithm for the generation of ONCV pseudopotentials

(2015) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

turboEELS—A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory

(2015) Iurii Timrov et al.   COMPUTER PHYSICS COMMUNICATIONS

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

(2015) Iurii Timrov et al.   JOURNAL OF CHEMICAL PHYSICS

Large Scale GW Calculations

(2015) Marco Govoni et al.   Journal of Chemical Theory and Computation

Erratum: Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory [Phys. Rev. B88, 064301 (2013)]

(2015) Iurii Timrov et al.   PHYSICAL REVIEW B

Computing stoichiometric molecular composition from crystal structures

(2015) Saulius Gražulis et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu)

(2014) M. Topsakal et al.   COMPUTATIONAL MATERIALS SCIENCE

Pseudopotentials periodic table: From H to Pu

(2014) Andrea Dal Corso   COMPUTATIONAL MATERIALS SCIENCE

turboTDDFT 2.0—Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

(2014) Xiaochuan Ge et al.   COMPUTER PHYSICS COMMUNICATIONS

Introduction to the JPDC Special Issue on Domain-Specific Languages and High-Level Frameworks for High-Performance Computing

(2014) Sriram Krishnamoorthy et al.   JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING

Kokkos: Enabling manycore performance portability through polymorphic memory access patterns

(2014) H. Carter Edwards et al.   JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Critic2: A program for real-space analysis of quantum chemical interactions in solids

(2013) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

(2013) Alex Willand et al.   JOURNAL OF CHEMICAL PHYSICS

Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory

(2013) Iurii Timrov et al.   PHYSICAL REVIEW B

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory

(2011) Osman Barış Malcıoğlu et al.   COMPUTER PHYSICS COMMUNICATIONS

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

(2011) Jack Deslippe et al.   COMPUTER PHYSICS COMMUNICATIONS

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

(2011) Saulius Gražulis et al.   NUCLEIC ACIDS RESEARCH

Vibrational properties of MnO and NiO from DFT+U-based density functional perturbation theory

(2011) A. Floris et al.   PHYSICAL REVIEW B

Density functional perturbation theory within the projector augmented wave method

(2010) Andrea Dal Corso   PHYSICAL REVIEW B

Crystallography Open Database – an open-access collection of crystal structures

(2009) Saulius Gražulis et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Turbo charging time-dependent density-functional theory with Lanczos chains

(2008) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS