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Since approximately 1991, I am devoting most of my time to the development of ab initio density functional methods. My continued efforts to improve the numerical algorithms have resulted in a stable and versatile package called VASP (Vienna Ab initio Simulation Package), which is presently used by about 500 academic institutions and roughly 50 industrial licensees. Simultaneously, a database of PAW potentials covering the entire Periodic Table has been developed. This database is unique in terms of precision, robustness and completeness and allows even non experts of density functional methods to perform calculations for most compounds and structures without worrying about basis sets or pseudopotential details.
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Journal of chemical theory and computation (2024)
The Journal of chemical physicsno. 11 (2024)
Nature Reviews Physicsno. 1 (2024): 45-58
Alexey Tal, Martijn Marsman,Georg Kresse, Anton Anders, Samuel Rodriguez, Kyungjoo Kim, Alexander Kalinkin, Alexey Romanenko, Matthias Noack, Patrick Atkinson, Stefan Maintz
ISC High Performance 2024 Research Paper Proceedings (39th International Conference) (2024)
JOURNAL OF CHEMICAL PHYSICSno. 11 (2024)
npj Computational Materialsno. 1 (2024): 1-11
Advanced Quantum Technologiesno. 4 (2023)
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