基本信息
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Bio
Research interests
My expertise is in atomistic simulation, particularly in multi scale modelling that couples quantum mechanics to larger length scales. I am currently engaged in applying machine learning and other data intensive techniques to materials modelling problems, such as deriving force fields (interatomic potentials) from ab initio electronic structure data. Also interested in statistical problems in molecular dynamics, e.g. in enhanced sampling algorithms that can be used explore the global configuration space of materials and molecules.
My expertise is in atomistic simulation, particularly in multi scale modelling that couples quantum mechanics to larger length scales. I am currently engaged in applying machine learning and other data intensive techniques to materials modelling problems, such as deriving force fields (interatomic potentials) from ab initio electronic structure data. Also interested in statistical problems in molecular dynamics, e.g. in enhanced sampling algorithms that can be used explore the global configuration space of materials and molecules.
Research Interests
Papers共 272 篇Author StatisticsCo-AuthorSimilar Experts
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JOURNAL OF CHEMICAL PHYSICSno. 12 (2024)
Harveen Kaur,Flaviano Della Pia,Ilyes Batatia, Xavier R. Advincula, Benjamin X. Shi,Jinggang Lan,Gábor Csányi,Angelos Michaelides,Venkat Kapil
arxiv(2024)
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Rokas Elijošius, Fabian Zills,Ilyes Batatia, Sam Walton Norwood,Dávid Péter Kovács,Christian Holm,Gábor Csányi
CoRR (2024)
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0
0
William J. Baldwin,Xia Liang,Johan Klarbring,Milos Dubajic, David Dell Angelo,Christopher Sutton,Claudia Caddeo,Samuel D. Stranks,Alessandro Mattoni,Aron Walsh,Gabor Csanyi
SMALLno. 3 (2024)
Nima Karimitari, William J. Baldwin, Evan W. Muller, Zachary J. L. Bare, W. Joshua Kennedy,Gábor Csányi,Christopher Sutton
CoRR (2024)
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0
0
arxiv(2024)
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0
0
FARADAY DISCUSSIONSno. 0 (2024): 50-68
Acta Materialiapp.119788, (2024)
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