Some of the research fronts pursued in our group

Publications of E. S. Pós

All genres

Journal Article (3)

2024

Journal Article

i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

Y. Litman, V. Kapil, Y. M. Y. Feldman, D. Tisi, T. Begušić, K. Fidanyan, G. Fraux, J. Higer, M. Kellner, T. E. Li, E. S. Pós, E. Stocco, G. Trenins, B. Hirshberg, M. Rossi, M. Ceriotti

The Journal of Chemical Physics 161 (6), 062504 (2024)

MPG.PuRe

DOI

publisher-version

2022

Journal Article

Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory

Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi

The Journal of Chemical Physics 156 (19), 194106 (2022)

MPG.PuRe

DOI

publisher-version

Journal Article

Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications

Y. Litman, E. S. Pós, C. L. Box, R. Martinazzo, R. J. Maurer, M. Rossi

The Journal of Chemical Physics 156 (19), 194107 (2022)

MPG.PuRe

DOI

publisher-version

supplementary-material

Other (1)

2021

Other

Overcoming barriers in nuclear dynamics with first principles electronic structure methods

M. Rossi, A. Akkoush, K. Fidanyan, M. Krynski, A. Lewis, Y. Litman, D. Maksimov, E. S. Pós, N. Raimbault, H. Wang

High Performance Computing and Data Science in the Max Planck Society (2021)

MPG.PuRe

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