基本信息
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Bio
Materials scientist, theoretical physicist and quantum chemist with main expertise in density functional theory (DFT) calculations and methods beyond DFT (GW/BSE) for solids and molecular systems. Strong interest in working on the boundary of physics, chemistry, materials, and data science and in working in close collaboration with experimental groups. Extended background on semiconductor devices, solid state hydrogen storage, and battery technology. transparent conducting oxides, alloy property prediction, and big data problems in materials science. Previous big projects include the development of GW for molecular systems, high-throughput automation of GW, tables of NC pseudo-potentials (Pseudo-Dojo), computational methods for finding new metal refining methods.
Specialties: solid state physics, quantum chemistry, computational modeling, computational physics, materials sciences, data science, Density Functional Theory, GW approximation and BSE, electronic structure calculations, first principles modeling, molecular dynamics, complex hydrides, optical properties, hydrogen storage, and alloys.
programming languages: Python, Fortran, Perl, Javascript
data science packages: numpy, scipy, scikitlearn, pandas, mongodb
ab initio codes: VASP, TURBOMOLE, FHI-aims, ABINIT
Fluent in Dutch, English and German.
Research Interests
Papers共 96 篇Author StatisticsCo-AuthorSimilar Experts
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Computational Materials Science (2024): 113042
JOURNAL OF PHYSICAL CHEMISTRY LETTERSno. 3 (2024): 834-839
M. Coffigniez, P. -P. De Breuck,L. Choisez,M. Marteleur,M. J. van Setten,G. Petretto,G. -M. Rignanese,P. J. Jacques
MATERIALS & DESIGN (2024)
The Journal of chemical physicsno. 21 (2024)
M. Coffigniez, P.-P. De Breuck,L. Choisez,M. Marteleur,M.J. van Setten, G. Petretto,G.-M. Rignanese,P.J. Jacques
Materials & Design (2024): 112801
IEEE International Reliability Physics Symposiumpp.1-6, (2024)
JOURNAL OF CHEMICAL PHYSICSno. 13 (2024)
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY Ano. 5 (2023)
JOURNAL OF PHYSICAL CHEMISTRY Cno. 21 (2023): 10303-10314
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