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In the field of quantum-classical dynamics, I have developed and implemented in the CPMD software package a novel theoretical framework to combine electronic structure techniques based on density (DFT and TDDFT) with the calculation of nonadiabatic quantum and classical trajectories. My research interests in this field comprise adiabatic and nonadiabatic molecular dynamics (Ehrenfest dynamics, trajectory surface hopping, and Bohmian dynamics) for the study of photochemical and photo-physical processes in molecules, condensed phase, and biological systems.
More recently, I extended my research activities in the field of material design, focusing on the combination of ab-initio and machine learning techniques together with big-data analysis for the design of new materials with improved properties. This project is carried out within the swiss NCCR (National Centers of Competence in Research) project MARVEL.
研究兴趣
论文共 221 篇作者统计合作学者相似作者
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PHYSICAL REVIEW RESEARCHno. 2 (2023): 023174
arXiv (Cornell University) (2023)
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Yueze Gao,Florian Albrecht,Igor Rončević, Isaac Ettedgui, Paramveer Kumar,Lorel M Scriven,Kirsten E Christensen,Shantanu Mishra, Luca Righetti,Max Rossmannek,Ivano Tavernelli,Harry L Anderson,
Natureno. 7989 (2023): 977-+
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COMMUNICATIONS PHYSICSno. 1 (2023): 1-10
Physical Review Researchno. 3 (2023): 033225
arXiv (Cornell University)no. 1 (2023): 013282
PHYSICAL REVIEW RESEARCHno. 4 (2023): 043250
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