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

Paolo Giannozzi, Stefano Baroni, Nicola Bonini, +30

Journal of Physics Condensed Matter

EngineeringMaterial SimulationComputational ChemistryElectronic StructureQuantum Computing +17

The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation

José M. Soler, Emilio Artacho, Julian D. Gale, +4

Journal of Physics Condensed Matter

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

Matthew Segall, Philip J. D. Lindan, Matt Probert, +4

Journal of Physics Condensed Matter

EngineeringMaterial SimulationSimulationComputer-aided DesignComputational Chemistry +20

A grid-based Bader analysis algorithm without lattice bias

Wenjie Tang, Edward Sanville, Graeme Henkelman

Journal of Physics Condensed Matter

Mathematical ProgrammingNumerical AnalysisEngineeringBader VolumesEnergy Minimization +15

Advanced capabilities for materials modelling with Quantum ESPRESSO

Journal of Physics Condensed Matter

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

Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, +31

Journal of Physics Condensed Matter

EngineeringMaterial SimulationSimulationComputational ChemistryMolecular Dynamics +17

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the<b>LDA</b>+<i>U</i>method

F. Aryasetiawan, A. I. Lichtenstein

Journal of Physics Condensed Matter

First-principles CalculationsEngineeringComputational ChemistryStrongly Correlated Electron SystemsChemistry +17

Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

Georg Kresse, J. Häfner

Journal of Physics Condensed Matter

Materials ScienceQuantum ScienceStaneneEngineeringSoft Mode +11

A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons

Donald W. Brenner, Olga Shenderova, Judith A. Harrison, +3

Journal of Physics Condensed Matter

EngineeringComputational ChemistrySolid CarbonChemistryPotential Energy Expression +14

Zinc oxide nanostructures: growth, properties and applications

Zhong Lin Wang

Journal of Physics Condensed Matter

Materials ScienceNanosensorsZno NanobeltsEngineeringNanomaterials +12