2 papers
cond-mat.mtrl-sci2019
Neural network based path collective variables for enhanced sampling of phase transformations
Jutta Rogal, Elia Schneider, Mark E. Tuckerman
We propose a rigorous construction of a 1D path collective variable to sample structural phase transformations in condensed matter. The path collective variable is defined in a spa…
cond-mat.mes-hall2015
Quantum Propagation of Electronic Excitations in Macromolecules: A Computationally Efficient Multi-Scale Approach
S. A Beccara, F. Mascherpa, E. Schneider +1
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems an…