Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, +66

Science

Molecular SolidEngineeringPhysicsCrystal MaterialNatural Sciences +11

Optimization algorithm for the generation of ONCV pseudopotentials

Martin Schlipf, François Gygi

Computer Physics Communications

Origin of Low Carrier Mobilities in Halide Perovskites

Samuel Poncé, Martin Schlipf, Feliciano Giustino

ACS Energy Letters

EngineeringHalide PerovskitesOptoelectronic DevicesSemiconductorsElectronic Devices +14

Hybrid functionals and<i>G</i><i>W</i>approximation in the FLAPW method

Christoph Friedrich, Markus Betzinger, Martin Schlipf, +2

Journal of Physics Condensed Matter

Numerical AnalysisSpectral TheoryQuantum DynamicEngineeringMany-body Quantum Physic +21

Melting of Pb Charge Glass and Simultaneous Pb–Cr Charge Transfer in PbCrO₃ as the Origin of Volume Collapse

Runze Yu, Hajime Hojo, Tetsu Watanuki, +19

Journal of the American Chemical Society

EngineeringGlass MaterialHalide PerovskitesPerovskite ModuleCharge Glass State +16

HSE hybrid functional within the FLAPW method and its application to GdN

Martin Schlipf, Markus Betzinger, Christoph Friedrich, +2

Physical Review B

Numerical AnalysisEngineeringComputational ChemistryChemistryElectronic Structure +15

Structural, electronic, and magnetic properties of the europium chalcogenides: A hybrid-functional DFT study

Martin Schlipf, Markus Betzinger, Marjana Ležaić, +2

Physical Review B

Magnetic PropertiesEngineeringHse Hybrid FunctionalsComputational ChemistryChemistry +19

Spin-Polarized Surface State in EuO(100)

Jürgen Klinkhammer, Martin Schlipf, Fabian Craes, +3

Physical Review Letters

Materials ScienceMagnetismSpintronicsGraphene NanomeshesEngineering +12

SternheimerGW: A program for calculating <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e1442" altimg="si24.svg"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> quasiparticle band structures and spectral functions without unoccupied states

Martin Schlipf, Henry Lambert, Nourdine Zibouche, +1

Computer Physics Communications

Spectral TheoryQuantum ScienceMath XmlnsEngineeringPhysics +11

Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules

Zoran Sukurma, Martin Schlipf, Moritz Humer, +2

Journal of Chemical Theory and Computation