VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

WIEN2k: An APW+lo program for calculating the properties of solids

(2020) Peter Blaha et al.   JOURNAL OF CHEMICAL PHYSICS

qvasp: A flexible toolkit for VASP users in materials simulations

(2020) Wencai Yi et al.   COMPUTER PHYSICS COMMUNICATIONS

FermiSurfer: Fermi-surface viewer providing multiple representation schemes

(2019) Mitsuaki Kawamura   COMPUTER PHYSICS COMMUNICATIONS

Structure prediction drives materials discovery

(2019) Artem R. Oganov et al.   Nature Reviews Materials

Comment on ‘The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals’

(2019) Marcin Maździarz   2D Materials

PyProcar: A Python library for electronic structure pre/post-processing

(2019) Uthpala Herath et al.   COMPUTER PHYSICS COMMUNICATIONS

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

(2019) Søren Smidstrup et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The computational 2D materials database: High-throughput modeling and discovery of atomically thin crystals

(2018) Sten Haastrup et al.   2D Materials

Evaluation of thermodynamic equations of state across chemistry and structure in the materials project

(2018) Katherine Latimer et al.   npj Computational Materials

Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites

(2017) Weiwei Meng et al.   Journal of Physical Chemistry Letters

Advanced capabilities for materials modelling with Quantum ESPRESSO

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

Recent developments in the ABINIT software package

(2016) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Life on the edge: a beginner’s guide to the Fermi surface

(2016) S B Dugdale   PHYSICA SCRIPTA

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

Electro-mechanical anisotropy of phosphorene

(2015) Luqing Wang et al.   Nanoscale

Ab initio calculations of mechanical properties: Methods and applications

(2015) J. Pokluda et al.   PROGRESS IN MATERIALS SCIENCE

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

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

Unique Properties of Halide Perovskites as Possible Origins of the Superior Solar Cell Performance

(2014) Wan-Jian Yin et al.   ADVANCED MATERIALS

Optical properties of two-dimensional honeycomb crystals graphene, silicene, germanene, and tinene from first principles

(2014) L Matthes et al.   NEW JOURNAL OF PHYSICS

How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2

(2014) Falco Hüser et al.   PHYSICAL REVIEW B

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

Dilute ferromagnetic semiconductors: Physics and spintronic structures

(2014) Tomasz Dietl et al.   REVIEWS OF MODERN PHYSICS

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

ElaStic: A tool for calculating second-order elastic constants from first principles

(2013) Rostam Golesorkhtabar et al.   COMPUTER PHYSICS COMMUNICATIONS

Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice

(2013) Sho Imoto et al.   JOURNAL OF CHEMICAL PHYSICS

Direct measurement via cyclotron resonance of the carrier effective masses in pristine diamond

(2013) Nobuko Naka et al.   PHYSICAL REVIEW B

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Effective Band Structure of Random Alloys

(2010) Voicu Popescu et al.   PHYSICAL REVIEW LETTERS

First-principles theory of dilute magnetic semiconductors

(2010) K. Sato et al.   REVIEWS OF MODERN PHYSICS

Calculations of single-crystal elastic constants made simple

(2009) R. Yu et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Quantum Differences between Heavy and Light Water

(2008) A. K. Soper et al.   PHYSICAL REVIEW LETTERS