Path Integral Methods: Advanced Atomistic Modeling

Michele Ceriotti has established himself as a leading figure in computational materials science and molecular dynamics simulation. After receiving his Ph.D. in Physics from ETH Zürich, he spent three years as a Junior Research Fellow at Merton College, Oxford, before joining EPFL in 2013 as a tenure-track assistant professor. Now serving as an Associate Professor at EPFL's Institute of Materials, he leads the Laboratory of Computational Science and Modeling, where he develops groundbreaking techniques for atomic-scale computer simulations. His research combines statistical mechanics, machine learning, and molecular dynamics to understand and predict material properties at the nanoscale. Ceriotti has made significant contributions to the field through the development of innovative simulation methods, including a quantum particle simulation technique that has been applied to study hydrogen at high pressures. He is a core developer of several open-source software packages, including i-PI and chemiscope, and serves as an associate editor of the Journal of Chemical Physics, a moderator for physics.chem-ph on arXiv, and an editorial board member of Physical Review Materials

Mariana Rossi is a distinguished Brazilian physicist specializing in computational physical chemistry and quantum-mechanical simulations. She completed her Bachelor's and Master's degrees in Physics from the University of São Paulo, followed by a Ph.D. at the Fritz Haber Institute under Professors Volker Blum and Matthias Scheffler. Her academic journey includes postdoctoral research at the University of Oxford with Professor David Manolopoulos and a visiting researcher position at EPFL with Professor Michele Ceriotti. She established and led the Otto Hahn Group "Simulations from Ab Initio Approaches" at the Fritz Haber Institute from 2016 to 2020, before moving to her current position as head of the Lise Meitner Group at the Max Planck Institute for Structure and Dynamics of Matter in Hamburg. Her groundbreaking work in developing theoretical methods at the interface of statistical mechanics, electronic structure theory, and machine learning has earned her the prestigious Nernst-Haber-Bodenstein Prize 2024. She currently leads the SabIA (Simulations from Ab Initio Approaches) group, focusing on understanding the impact of temperature and quantum nuclear motion on complex materials, and contributes to the development of major atomistic simulation software including FHI-aims and i-P

Thomas Markland has established himself as a leading figure in theoretical chemistry and quantum mechanics at Stanford University, where he serves as an Associate Professor in the Department of Chemistry. He completed his MChem (2006) and DPhil (2009) from Balliol College, University of Oxford, where he was a Brackenbury Scholar working on non-adiabatic dynamics and quantum systems. After conducting postdoctoral research with Bruce Berne at Columbia University, he joined Stanford in 2011 as an Assistant Professor and achieved tenure in 2018. His research focuses on the interface of quantum mechanics and statistical mechanics, particularly exploring hydrogen bonding, structure-dynamics relationships, and quantum mechanical effects in condensed phase systems. Markland has received numerous prestigious honors, including the ACS Early Career Award in Theoretical Chemistry, Kavli Emerging Leader in Chemistry Lectureship, NSF CAREER award, and the Camille Dreyfus Teacher-Scholar award. His group has made significant contributions to the field through the development of path integral methods for quantum calculations and their application to problems ranging from chemistry and biology to geology and materials science

David Eusthatios Manolopoulos has established himself as a leading figure in theoretical chemistry and computational modeling at the University of Oxford. Born on December 14, 1961, he completed his BA in Natural Sciences from Cambridge University in 1984 and earned his Ph.D. under David Clary in 1988. His career path led him from postdoctoral work at the University of Texas at Austin to lectureships at the University of Nottingham (1990) and Oxford University (1995), where he became Professor of Theoretical Chemistry in 2005. His groundbreaking research focuses on computational modeling of elementary chemical reactions and quantum mechanical effects in chemical dynamics, with significant contributions to path integral approaches in molecular dynamics, fullerenes, ring polymers, and reactive scattering. His exceptional work has earned him numerous prestigious awards, including the Marlow Medal (1995), Corday-Morgan Medal (1997), Chemical Dynamics Award (2009), and the Annual Prize of the International Academy of Quantum Molecular Science (2000). He was elected Fellow of the Royal Society in 2011 and Member of the International Academy of Quantum Molecular Science in 2013. Since 2008, he has served as an Associate Editor of the Journal of Chemical Physics, advancing to Deputy Editor in 2015

Venkat Kapil has established himself as a leading researcher in theoretical chemistry and computational materials science. Born on August 24, 1993, he completed his integrated 5-year M.S. in Chemistry from IIT Kanpur in 2015, where he earned the Academic Excellence Award and Charpak Scholarship. He then pursued his Ph.D. in Materials Science at EPFL under Michele Ceriotti, completing it in 2020 with a thesis on "Nuclear Quantum Effects - Fast and Accurate." His research combines machine learning, electronic structure, and statistical mechanics to develop computationally efficient techniques for crystal structure prediction and phase-diagram calculations. After his Ph.D., he received the SNSF Early Postdoc Mobility Fellowship and worked as a visiting research fellow at the University of Cambridge until 2022. He currently serves as an Oppenheimer Research Fellow at Cambridge's Yusuf Hamied Department of Chemistry and holds a Sydney Harvey Junior Research Fellowship at Churchill College. Kapil is also a key developer of the i-PI scientific code, which integrates forcefield and first-principles software for molecular simulations. His work focuses particularly on predicting the behavior of nanoconfined water systems and developing innovative approaches to quantum mechanical simulations.