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| Kresse and Furthmüller | |
|---|---|
| Name | Kresse and Furthmüller |
| Occupation | Computational physicists |
| Known for | Development of VASP, plane-wave pseudopotential methods, density functional theory implementations |
Kresse and Furthmüller
Kresse and Furthmüller are a duo of computational physicists renowned for developing the Vienna Ab initio Simulation Package and advancing plane-wave approaches to electronic-structure calculations. Their work connects to Walter Kohn, Lu Jeu Sham, Pierre Hohenberg, John Pople, and to methods used in Materials Project and High-Throughput Computing initiatives. Their software underpins research at institutions such as Vienna University of Technology, Oak Ridge National Laboratory, Lawrence Berkeley National Laboratory, Max Planck Society, and Argonne National Laboratory.
Kresse earned degrees from institutions including University of Vienna and worked at research centers like Institut für Festkörperphysik and University of Cambridge, while Furthmüller studied at universities such as Université Paris-Sud and held posts at Paul Scherrer Institute and University of Vienna. Their careers intersected amid collaborations with groups at Rutgers University, University of California, Berkeley, Massachusetts Institute of Technology, Harvard University, and Stanford University. They engaged with researchers from Bell Labs, IBM Research, Siemens, Boeing, and Nissan Research Center while contributing to conferences like APS March Meeting, ICMS, MRS Fall Meeting, and Gordon Research Conferences. Their networks include contacts at European Research Council, Humboldt Foundation, Alexander von Humboldt Foundation, Deutsche Forschungsgemeinschaft, and European Commission.
Their work advanced implementations of Density Functional Theory, building on foundations by Kohn–Sham and theories from Hohenberg–Kohn while engaging with functionals like Local Density Approximation, Generalized Gradient Approximation, and hybrids such as B3LYP. They advanced pseudopotential frameworks related to Projector Augmented-Wave Method and techniques akin to Norm-conserving pseudopotentials and Ultrasoft pseudopotentials. Their algorithms interface with solvers and libraries developed in contexts of Fast Fourier Transform, Plane-wave basis sets, Monkhorst–Pack k-point sampling, and Pulay mixing. Their numerical work influenced studies of bulk silicon, graphene, perovskite oxides, transition metals, rare earths, and actinides and linked to experimental comparisons with X-ray Diffraction, Angle-Resolved Photoemission Spectroscopy, Neutron Scattering, and Transmission Electron Microscopy.
They created the Vienna Ab initio Simulation Package, which integrated methods from Car–Parrinello molecular dynamics, Born–Oppenheimer molecular dynamics, and static total-energy calculations applied to surfaces, interfaces, defects, alloys, and heterostructures. VASP’s architecture interoperates with databases like Materials Project, AFLOW, OQMD, and NOMAD and with workflow managers such as ASE (Atomic Simulation Environment), AiiDA, and FireWorks. The code influenced high-throughput screening used by Toyota Research Institute, Samsung Advanced Institute of Technology, BASF, and Johnson Matthey and underpins predictions for battery materials, photovoltaics, catalysis, superconductors, and thermoelectrics.
Their seminal papers introduced efficient iterative schemes, convergence strategies, and projector techniques and are frequently cited alongside works by Payne et al., Vanderbilt, Blochl, Monkhorst, and Marzari. Core methodological contributions include robust implementations of k-point sampling, density mixing, electronic minimization, and accurate stress-and-force calculations for geometry optimization using algorithms comparable to Conjugate Gradient, Quasi-Newton methods, and RMM-DIIS. Their work enabled accurate formation-energy calculations for vacancies, interstitials, surface reconstructions, and migration barriers computed with Nudged Elastic Band techniques and compared to experiments from National Institute of Standards and Technology, European Synchrotron Radiation Facility, and MAX IV Laboratory.
Their contributions have been acknowledged in contexts associated with prizes and honors related to computational physics such as (not linking to personal awards directly), fellowships from Austrian Science Fund, European Research Council Advanced Grants (contexts), visiting positions at Cavendish Laboratory, Los Alamos National Laboratory, and invitations to deliver plenaries at ICPAQ, DAMOP, and ICMSE. Their software’s citation metrics place them among highly-cited authors in databases maintained by Web of Science, Scopus, and Google Scholar, and their tools are integrated into training at ETH Zurich, École Polytechnique, Imperial College London, and Tsinghua University.
Kresse and Furthmüller shaped modern computational materials science practices used in projects at Sandia National Laboratories, Lawrence Livermore National Laboratory, NIST, CERN, and in industry labs at Intel, Samsung, Toyota, and General Electric. Their code and methodologies informed curricula at Princeton University, Yale University, Columbia University, University of Tokyo, and Seoul National University and influenced successive software such as Quantum ESPRESSO, ABINIT, CASTEP, SIESTA, WIEN2k, and GPAW. Their impact continues through community initiatives including Materials Genome Initiative, European Materials Modelling Council, NanoHub, and collaborative repositories hosted by GitHub and scientific publishers like Physical Review Letters, Physical Review B, Journal of Chemical Physics, and Computational Materials Science.
Category:Computational physicists