Nouvelles
- Publication of a paper about embedding nonrigid solutes in an averaged environment in the Journal of Chemical Theory and Computation:
↪ Embedding Nonrigid Solutes in an Averaged Environment: A Case Study on Rhodopsins - Publication of a paper about the symmetrization of the non-additive kinetic functional associated to a non-decomposable model
in the Journal of Chemical Physics:
↪ Symmetrized Non-Decomposable Approximations of the Non-Additive Kinetic Energy Functional - January 12-13, 2023:
Geneva Chemistry & Biochemistry Days 2023
Junior speaker presentation by Mingxue Fu and Elias Polak. Recordings available on the MediaServer. - October 7, 2022:
Schlaefli Laureates Symposiom
Prof. Robert Pollice (University of Groningen - Laureate 2020) and Dr. Claudia Aloisi (Institut de Biologie de l'École Normale Supérieure - Laureate 2021). Recording available on the MediaServer. - Publication of a paper about the inversion of the Kohn-Sham equation within a multiscale framework in the Journal of Chemical Physics:
↪ Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn-Sham equation? - June 3, 2022: Defence of the PhD thesis
Approximations in Modelling the Environment in Frozen Density Embedding Theory and Their Effect on the Results
by Dr. Niccolo Ricardi. Congratulations! - Publication of a paper about N-representability of the optimized embedded density in Frozen-Density Embedding Theory
in the Journal of Chemical Physics:
↪ N-representability of the target density in Frozen-Density Embedding Theory based methods: numerical significance and its relation to electronic polarisation - Publication of a book chapter about density functional theory based multi-scale simulations:
↪ Hohenberg-Kohn Theorems as a basis for Multi-scale Simulations: Frozen-Density Embedding Theory - Publication of a paper about a new non-decomposable model satisfying the complete space of density functions (NDCS)
in the Journal of Chemical Physics:
↪ A non-decomposable approximation on the complete density function space for the non-additive kinetic potential