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#TitleJournalYearCitations
1Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyondJournal of Computational Chemistry20082,717
2Reproducibility in density functional theory calculations of solidsScience20161,113
3Quasiparticle band structure based on a generalized Kohn-Sham schemePhysical Review B2007483
4Towards an exact description of electronic wavefunctions in real solidsNature2013440
5TiO2Rutile and Anatase">Direct View at Excess Electrons inTiO2Rutile and AnatasePhysical Review Letters2014373
6Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase ApproximationPhysical Review Letters2010330
7Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theoryPhysical Review B2008327
8Improved hybrid functional for solids: The HSEsol functionalJournal of Chemical Physics2011292
9Cu2ZnSnS4photovoltaic material">Defect formation and phase stability ofCu2ZnSnS4photovoltaic materialPhysical Review B2010287
10Polarons in materialsNature Reviews Materials2021273
11Band alignment of semiconductors from density-functional theory and many-body perturbation theoryPhysical Review B2014271
12Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal–Organic FrameworkAngewandte Chemie - International Edition2011249
13Role of Polar Phonons in the Photo Excited State of Metal Halide PerovskitesScientific Reports2016234
14Making the random phase approximation to electronic correlation accurateJournal of Chemical Physics2009227
15Adsorption and diffusion of water on graphene from first principlesPhysical Review B2011218
16Ionization Potentials of Solids: The Importance of Vertex CorrectionsPhysical Review Letters2014184
17Self-consistent meta-generalized gradient approximation within the projector-augmented-wave methodPhysical Review B2011180
18GWcalculations using plane waves and pseudopotentials">PredictiveGWcalculations using plane waves and pseudopotentialsPhysical Review B2014157
19Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic propertiesJournal of Chemical Physics2010147
20d0→3d8transition-metal perovskites LaScreened hybrid functional applied to 3d0→3d8transition-metal perovskites LaCubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in SiPhysical Review B2014138
22Assessment of correlation energies based on the random-phase approximationNew Journal of Physics2012137
23Shear deformation, ideal strength, and stacking fault formation of fcc metals: A density-functional study of Al and CuPhysical Review B2009135
24Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace TransformationsJournal of Chemical Theory and Computation2014117
25GW: Towards fast quasiparticle calculations">Cubic scalingGW: Towards fast quasiparticle calculationsPhysical Review B2016113
26Behavior of Methylammonium Dipoles in MAPbX3 (X = Br and I)Journal of Physical Chemistry Letters2017103
27Charge Trapping at the Step Edges of TiO2 Anatase (101)Angewandte Chemie - International Edition2014102
28Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systemsPhysical Review B2012101
29Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalizationPhysical Review B2015101
30Single-file water in nanoporesPhysical Chemistry Chemical Physics201199
31Mechanisms of the Wurtzite to Rocksalt Transformation in CdSe NanocrystalsPhysical Review Letters200698
32Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworksNature Communications201890
33Polarity compensation mechanisms on the perovskite surface KTaO 3 (001)Science201885
34Hybrid functionals applied to perovskitesJournal of Physics Condensed Matter201481
35TiO2(110)">Interplay between Adsorbates and Polarons: CO on Rutile TiO2(110)Physical Review Letters201976
36GW100: A Plane Wave Perspective for Small MoleculesJournal of Chemical Theory and Computation201774
37First-principles study of magnetism at grain boundaries in iron and nickelPhysical Review B200873
38Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative TheoriesPhysical Review Letters201369
39Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functionalPhysical Review B201167
40TiO2 (110) surface">Formation and dynamics of small polarons on the rutile TiO2 (110) surfacePhysical Review B201867
41Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advancedab initiomethodsPhysical Review B201166
42Room-temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab initio molecular dynamics perspectivePhysical Review B201662
43Geometric and magnetic properties of Pt clusters supported on graphene: Relativistic density-functional calculationsJournal of Chemical Physics201160
44Effective on-site interaction for dynamical mean-field theoryPhysical Review B201260
45Anomalies in the response of V, Nb, and Ta to tensile and shear loading:Ab initiodensity functional theory calculationsPhysical Review B201059
46Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functionalPhysical Review B201159
473N4andα-SiOOptical and electronic properties of Si3N4andα-SiOPhysical Review B201257
48Comparing quasiparticleGW+DMFT and LDA+DMFT for the test bed material SrVO3Physical Review B201356
49GW calculations">Beyond the quasiparticle approximation: Fully self-consistent GW calculationsPhysical Review B201856
50The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulationsPhysical Chemistry Chemical Physics201554