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

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

Paolo Giannozzi, Stefano Baroni, Nicolao Bonini, +23

SPIRE - Sciences Po Institutional REpository

Optically excited structural transition in atomic wires on surfaces at the quantum limit

T. Frigge, B. Hafke, T. Witte, +15

Nature

Quantum ScienceExcited State PropertyQuantum PhotonicsEngineeringLocalized Excited State +9

First-principles theory of orbital magnetization

Davide Ceresoli, U. Gerstmann, Ari P. Seitsonen, +1

Physical Review B

EngineeringMagnetic ResonanceChemistrySpin DynamicMagnetism +14

Approximate density-functional calculations of spin densities in large molecular systems and complex solids

Christof Köhler, Gotthard Seifert, U. Gerstmann, +3

Physical Chemistry Chemical Physics

Solid State SystemsEngineeringSpin DensitiesProton-coupled Electron TransferMagnetic Resonance +17

Formation and annealing of nitrogen-related complexes in SiC

U. Gerstmann, E. Rauls, Thomas Frauenheim, +1

Physical review. B, Condensed matter

Materials EngineeringMaterials ScienceEngineeringPhysicsNanoelectronics +13

Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon

M. Franz, S. Chandola, Maximilian Koy, +13

Nature Chemistry

EngineeringSurface ChemistryNanotechnologyNanomaterialsSurface Science +4

Proton irradiation induced defects in β-Ga2O3: A combined EPR and theory study

H. J. von Bardeleben, Shengqiang Zhou, U. Gerstmann, +4

APL Materials

Primary IrradiationNuclear PhysicsEngineeringMagnetic ResonanceChemistry +15

Charge corrections for supercell calculations of defects in semiconductors

U. Gerstmann, Péter Deák, Riccardo Rurali, +3

Physica B Condensed Matter

SemiconductorsSemiconductor TechnologyEngineeringApplied PhysicsCondensed Matter Physics +3

<i>Ab Initio</i>Calculation of Hyperfine and Superhyperfine Interactions for Shallow Donors in Semiconductors

H. Overhof, U. Gerstmann

Physical Review Letters

EngineeringImpurity ProblemComputational ChemistryChemistryDefect Tolerance +18