Project
AA2-20
Coarse-Graining Electrons in Quantum Systems
Project Heads
Frank Noé, Cecilia Clementi
Project Members
Matej Mezera
Project Duration
01.01.2024 − 31.12.2025
Located at
FU Berlin
Description
Building on our recent advances in deep learning methodology for coarse-graining molecular dynamics and obtaining high-accuracy solutions for the electronic Schrödinger equation, we will derive a methodology to systematically and generally derive optimal coarse-grained Schrödinger equations with less electronic degrees of freedom and solve them with high accuracy.
External Website
Related Publications
Related Pictures
Exploring the idea of environment-aware pseudopotentials, represented by a neural network that takes into account the molecular environment around the atom.
Valence-only wavefunction density of the BeH molecule at equilibrium distance. The two core electrons (not shown in this plot) are located close to the Be nucleus while the valence electrons form a dispersed “cloud” around Be as well as a cluster around the H nucleus.