Papers

VASP is developed alongside the scientific literature: nearly every feature in the code is documented in a peer-reviewed paper. This page collects the most recent VASP publications together with the method papers that have shaped the code over the years. Papers are listed newest first.

If you use VASP in your work, please cite the core method papers below, along with the papers describing the specific methods you used.

Recent publications

Preprints

Accepted or submitted work that is on arXiv but not yet in press.

2026

  • Density functionals
    Capturing exchange-correlation spin-torque effects with a semilocal functional
    M.-T. Huebsch, F. Tran, M. Marsman
    Phys. Rev. B 114, 105101 (2026). doi:10.1103/67hn-5s46

  • AFQMC
    Auxiliary field quantum Monte Carlo at the basis set limit: Application to lattice constants
    M. Humer, M. Schlipf, Z. Sukurma, S. Bazrafshan, G. Kresse
    Phys. Rev. B 113, 235146 (2026). doi:10.1103/ynv2-vw97

  • Polarons
    Automated modeling of polarons: defects and reactivity on TiO2(110) surfaces
    F. Yalcin, C. Verdi, V. C. Birschitzky, M. Meier, M. Wolloch, M. Reticcioli
    npj Comput. Mater. 12, 254 (2026). doi:10.1038/s41524-026-01983-5

  • Electron-phonon
    A b i n i t i o calculations of the thermoelectric figure of merit within the relaxation-time approximation
    L. Chaput, H. Miranda, A. Togo, M. Engel, M. Schlipf, M. Marsman, G. Kresse
    Phys. Rev. B 113, 014313 (2026). doi:10.1103/jh7m-nnjq

  • Electron-phonon
    Accurate Electron-Phonon Interactions from Advanced Density Functional Theory
    Y. Wang, M. Engel, C. Lane, Y. Zhang, H. Miranda, L. Hou, B. Barbiellini, R. S. Markiewicz, J.-X. Zhu, G. Kresse, A. Bansil, J. Sun, R. Zhang
    PRX Energy 5, 013002 (2026). doi:10.1103/w56r-f5yy

2025

  • Electron-phonon
    Magnetism-enhanced strong electron-phonon coupling in infinite-layer nickelates
    R. Zhang, Y. Wang, M. Engel, C. Lane, H. Miranda, L. Hou, S. Chowdhury, B. Singh, B. Barbiellini, J.-X. Zhu, R. S. Markiewicz, E. K. U. Gross, G. Kresse, A. Bansil, J. Sun
    Phys. Rev. B 112, L241115 (2025). doi:10.1103/84jh-sx4m

  • NMR / MLFF
    Equivariant machine learning of electric field gradients—Predicting the quadrupolar coupling constant in the MAPbI3 phase transition
    B. Schmiedmayer, J. W. Wolffs, G. A. de Wijs, A. P. M. Kentgens, J. Lahnsteiner, G. Kresse
    J. Chem. Phys. 163, 214110 (2025). doi:10.1063/5.0301056

  • cRPA
    Constrained random phase approximation: The spectral method
    M. Kaltak, A. Hampel, M. Schlipf, I. R. Reddy, B. Kim, G. Kresse
    Phys. Rev. B 112, 245102 (2025). doi:10.1103/m3gh-g6r6

  • High-throughput GW
    Automated workflow for accurate high-throughput GW calculations using plane waves
    L. Varrassi, F. Ellinger, E. Flage-Larsen, M. Wolloch, G. Kresse, N. Marzari, C. Franchini
    npj Comput. Mater. 11, 351 (2025). doi:10.1038/s41524-025-01833-w

  • Electron-phonon
    Evaluating first-principles electron–phonon couplings: consistency across methods and implementations
    K. Merkel, M. F. X. Dorfner, M. Engel, G. Kresse, F. Ortmann
    J. Phys. Mater. 8, 045014 (2025). doi:10.1088/2515-7639/ae0ef1

  • NMR
    NMR chemical shielding for solid-state systems using spin–orbit coupled ZORA GIPAW
    T. Speelman, M.-T. Huebsch, R. W. A. Havenith, M. Marsman, G. A. de Wijs
    J. Chem. Phys. 163, 104115 (2025). doi:10.1063/5.0278794

  • Spin frustration / MOFs
    Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters
    P. Lechner, G. Ganguly, M. J. Sahre, G. Kresse, J. C. B. Dietschreit, L. González
    Angew. Chem. Int. Ed. 64, e202514014 (2025). doi:10.1002/anie.202514014

  • Coulomb kernel truncation
    Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
    S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Kaltak, M. Marsman, G. Kresse
    Phys. Rev. B 112, 045409 (2025). doi:10.1103/cd6s-cdkf

  • Molecular dynamics / surfaces
    Quantum Delocalization Enables Water Dissociation on Ru(0001)
    Y. Cao, J. Wang, M. Liu, Y. Liu, H. Ma, C. Franchini, Y. Sun, G. Kresse, X.-Q. Chen, P. Liu
    Phys. Rev. Lett. 134, 178001 (2025). doi:10.1103/PhysRevLett.134.178001

  • AFQMC
    Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
    Z. Sukurma, M. Schlipf, G. Kresse
    J. Chem. Theory Comput. 21, 4481-4493 (2025). doi:10.1021/acs.jctc.5c00127

  • Band gaps / coupled cluster
    Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids
    E. Moerman, H. Miranda, A. Gallo, A. Irmler, T. Schäfer, F. Hummel, M. Engel, G. Kresse, M. Scheffler, A. Grüneis
    Phys. Rev. B 111, L121202 (2025). doi:10.1103/physrevb.111.l121202

  • BSE / XAS
    Core-hole induced misalignment between Van Hove singularities and K-edge fine structure in carbon nanotubes
    M. Unzog, A. Tal, P. Melo, R. Senga, K. Suenaga, T. Pichler, G. Kresse
    Phys. Rev. Res. 7, 013172 (2025). doi:10.1103/PhysRevResearch.7.013172

  • MLFF / surfaces
    Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential
    S. Romano, P. Montero de Hijes, M. Meier, G. Kresse, C. Franchini, C. Dellago
    J. Chem. Theory Comput. 21, 1951-1960 (2025). doi:10.1021/acs.jctc.4c01507

  • Thermodynamic integration / electrochemistry
    Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations
    R. Jinnouchi, F. Karsai, G. Kresse
    Chem. Sci. 16, 2335-2343 (2025). doi:10.1039/D4SC03378G

Method highlights

A selection of the most-cited VASP method papers, grouped by topic.

Core method papers

These are the papers to cite when you use VASP.

  • From ultrasoft pseudopotentials to the projector augmented-wave method
    G. Kresse, D. Joubert
    Phys. Rev. B 59, 1758-1775 (1999). doi:10.1103/physrevb.59.1758

  • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    G. Kresse, J. Furthmüller
    Phys. Rev. B 54, 11169-11186 (1996). doi:10.1103/physrevb.54.11169

  • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    G. Kresse, J. Furthmüller
    Comput. Mater. Sci. 6, 15-50 (1996). doi:10.1016/0927-0256(96)00008-0

  • Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
    G. Kresse, J. Hafner
    J. Phys.: Condens. Matter 6, 8245-8257 (1994). doi:10.1088/0953-8984/6/40/015

  • Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
    G. Kresse, J. Hafner
    Phys. Rev. B 49, 14251-14269 (1994). doi:10.1103/physrevb.49.14251

  • Ab initio molecular dynamics for open-shell transition metals
    G. Kresse, J. Hafner
    Phys. Rev. B 48, 13115-13118 (1993). doi:10.1103/physrevb.48.13115

  • Ab initio molecular dynamics for liquid metals
    G. Kresse, J. Hafner
    Phys. Rev. B 47, 558-561 (1993). doi:10.1103/physrevb.47.558

Machine-learned force fields

On-the-fly training with Bayesian error estimates.

Wiki category: Machine-learned force fields

  • Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials
    R. Jinnouchi, F. Karsai, C. Verdi, R. Asahi, G. Kresse
    J. Chem. Phys. 152, 234102 (2020). doi:10.1063/5.0009491

  • On-the-fly machine learning force field generation: Application to melting points
    R. Jinnouchi, F. Karsai, G. Kresse
    Phys. Rev. B 100, 014105 (2019). doi:10.1103/physrevb.100.014105

  • Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference
    R. Jinnouchi, J. Lahnsteiner, F. Karsai, G. Kresse, M. Bokdam
    Phys. Rev. Lett. 122, 225701 (2019). doi:10.1103/physrevlett.122.225701

Electron-phonon coupling

Wiki category: Electron-phonon interactions

  • Electron-phonon interactions using the projector augmented-wave method and Wannier functions
    M. Engel, M. Marsman, C. Franchini, G. Kresse
    Phys. Rev. B 101, 184302 (2020). doi:10.1103/PhysRevB.101.184302

  • Electron–phonon coupling in semiconductors within the GW approximation
    F. Karsai, M. Engel, E. Flage-Larsen, G. Kresse
    New J. Phys. 20, 123008 (2018). doi:10.1088/1367-2630/aaf53f

Phonons

Wiki category: Phonons

  • Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes
    O. Dubay, G. Kresse
    Phys. Rev. B 67, 035401 (2003). doi:10.1103/physrevb.67.035401

  • Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite
    G. Kresse, J. Furthmüller, J. Hafner
    Europhys. Lett. 32, 729-734 (1995). doi:10.1209/0295-5075/32/9/005

GW and quasiparticle energies

Wiki category: GW

  • Cubic scaling GW: Towards fast quasiparticle calculations
    P. Liu, M. Kaltak, J. Klimeš, G. Kresse
    Phys. Rev. B 94, 165109 (2016). doi:10.1103/physrevb.94.165109

  • Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
    M. Shishkin, M. Marsman, G. Kresse
    Phys. Rev. Lett. 99, 246403 (2007). doi:10.1103/physrevlett.99.246403

  • Quasiparticle band structure based on a generalized Kohn-Sham scheme
    F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, G. Kresse
    Phys. Rev. B 76, 115109 (2007). doi:10.1103/physrevb.76.115109

  • Self-consistent GW calculations for semiconductors and insulators
    M. Shishkin, G. Kresse
    Phys. Rev. B 75, 235102 (2007). doi:10.1103/physrevb.75.235102

  • Implementation and performance of the frequency-dependent GW method within the PAW framework
    M. Shishkin, G. Kresse
    Phys. Rev. B 74, 035101 (2006). doi:10.1103/physrevb.74.035101

RPA and many-body perturbation theory

Wiki category: Many-body perturbation theory

  • Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si
    M. Kaltak, J. Klimeš, G. Kresse
    Phys. Rev. B 90, 054115 (2014). doi:10.1103/PhysRevB.90.054115

  • Accurate surface and adsorption energies from many-body perturbation theory
    L. Schimka, J. Harl, A. Stroppa, A. Grüneis, M. Marsman, F. Mittendorfer, G. Kresse
    Nat. Mater. 9, 741-744 (2010). doi:10.1038/nmat2806

  • Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
    J. Harl, L. Schimka, G. Kresse
    Phys. Rev. B 81, 115126 (2010). doi:10.1103/physrevb.81.115126

  • Accurate Bulk Properties from Approximate Many-Body Techniques
    J. Harl, G. Kresse
    Phys. Rev. Lett. 103, 056401 (2009). doi:10.1103/physrevlett.103.056401

  • Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory
    J. Harl, G. Kresse
    Phys. Rev. B 77, 045136 (2008). doi:10.1103/physrevb.77.045136

Optical properties and the Bethe-Salpeter equation

Wiki category: Bethe-Salpeter equations

  • Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization
    T. Sander, E. Maggio, G. Kresse
    Phys. Rev. B 92, 045209 (2015). doi:10.1103/PhysRevB.92.045209

  • Linear optical properties in the projector-augmented wave methodology
    M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, F. Bechstedt
    Phys. Rev. B 73, 045112 (2006). doi:10.1103/physrevb.73.045112

Hybrid functionals

Wiki category: Hybrid functionals

  • Hybrid functionals applied to extended systems
    M. Marsman, J. Paier, A. Stroppa, G. Kresse
    J. Phys.: Condens. Matter 20, 064201 (2008). doi:10.1088/0953-8984/20/6/064201

  • Why does the B3LYP hybrid functional fail for metals?
    J. Paier, M. Marsman, G. Kresse
    J. Chem. Phys. 127, 024103 (2007). doi:10.1063/1.2747249

  • Screened hybrid density functionals applied to solids
    J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, J. G. Ángyán
    J. Chem. Phys. 124, 154709 (2006). doi:10.1063/1.2187006

Magnetism

Wiki category: Magnetism

  • Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe(1-x)Co(x) alloys
    S. Steiner, S. Khmelevskyi, M. Marsman, G. Kresse
    Phys. Rev. B 93, 224425 (2016). doi:10.1103/physrevb.93.224425

  • Fully unconstrained noncollinear magnetism within the projector augmented-wave method
    D. Hobbs, G. Kresse, J. Hafner
    Phys. Rev. B 62, 11556-11570 (2000). doi:10.1103/PhysRevB.62.11556

Defects

  • First-principles calculations for point defects in solids
    C. Freysoldt, B. Grabowski, T. Hickel, J. Neugebauer, G. Kresse, A. Janotti, C. G. Van de Walle
    Rev. Mod. Phys. 86, 253-305 (2014). doi:10.1103/revmodphys.86.253