From ultrasoft pseudopotentials to the projector augmented-wave method

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Ab initio molecular dynamics for open-shell transition metals

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Separable dual-space Gaussian pseudopotentials

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Nonlinear ionic pseudopotentials in spin-density-functional calculations

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Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule

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Planewaves, Pseudopotentials and the LAPW Method

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Ultrasoft pseudopotentials applied to magnetic Fe, Co, and Ni: From atoms to solids

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Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids

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Cohesive energy of 3dtransition metals: Density functional theory atomic and bulk calculations

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Iron at high pressure: Linearized-augmented-plane-wave computations in the generalized-gradient approximation

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Jahn-Teller distortion and magnetic structures in LaMnO 3

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Basis-set-free local density-functional calculations of geometries of polyatomic molecules

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Ab initiocalculations of the cohesive, elastic, and dynamical properties of CoSi2 by pseudopotential and all-electron techniques

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Transferability of pseudopotentials

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Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials

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Atomic and electronic structures of oxygen-adsorbed Si(001) surfaces

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Constraints on the crystalline structure of the inner core: Mechanical instability of BCC iron at high pressure

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Operator approach in the linearized augmented-plane-wave method: Efficient electronic-structure calculations including forces

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Role of silicon vacancies in yttrium-disilicide compounds from ab initio calculations

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Molecular electronic structure calculations employing a plane wave basis: A comparison with Gaussian basis calculations

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Augmented-plane-wave calculations on small molecules

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

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First-principles simulation: ideas, illustrations and the CASTEP code

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First principles phonon calculations in materials science

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A fast and robust algorithm for Bader decomposition of charge density

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Nanocrystals of Cesium Lead Halide Perovskites (CsPbX 3 , X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut

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Black phosphorus field-effect transistors

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A grid-based Bader analysis algorithm without lattice bias

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Epitaxial BiFeO 3 Multiferroic Thin Film Heterostructures

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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

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First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures

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Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals

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Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond

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Van der Waals density functionals applied to solids

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High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus

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Anatase TiO2 single crystals with a large percentage of reactive facets

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Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon

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LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT

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Strongly Constrained and Appropriately Normed Semilocal Density Functional

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Chemical accuracy for the van der Waals density functional

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Linear optical properties in the projector-augmented wave methodology

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High-efficiency solution-processed perovskite solar cells with millimeter-scale grains

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Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

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First-principles calculations for point defects in solids

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WannierTools: An open-source software package for novel topological materials

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Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2

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CO ₂ electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface

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Homogeneously dispersed multimetal oxygen-evolving catalysts

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Screened hybrid density functionals applied to solids

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Native point defects in ZnO

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The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

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Controllable Disorder Engineering in Oxygen-Incorporated MoS ₂ Ultrathin Nanosheets for Efficient Hydrogen Evolution

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Discovery of a Three-Dimensional Topological Dirac Semimetal, Na ₃ Bi

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Atomically dispersed Ni(i) as the active site for electrochemical CO2 reduction

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Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

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Electronic Structure

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Accurate and efficient algorithm for Bader charge integration

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Atomic packing and short-to-medium-range order in metallic glasses

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Real-space grid implementation of the projector augmented wave method

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Li2MnO3-stabilized LiMO2 (M = Mn, Ni, Co) electrodes for lithium-ion batteries

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Pseudopotentials periodic table: From H to Pu

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Photochemical route for synthesizing atomically dispersed palladium catalysts

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Enhanced electrocatalytic CO2 reduction via field-induced reagent concentration

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E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

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Optimization methods for finding minimum energy paths

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Wannier90 as a community code: new features and applications

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Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers

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First-principles Phonon Calculations with Phonopy and Phono3py

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Structural evolution during the reduction of chemically derived graphene oxide

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Efficient Visible Light Nitrogen Fixation with BiOBr Nanosheets of Oxygen Vacancies on the Exposed {001} Facets

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