382 citations · 1.7k across the 36 of their papers we have counts for
5 papers · 1 filter
Excitonic insulator states in molecular functionalized atomically-thin semiconductors
Dominik Christiansen, Malte Selig, Mariana Rossi +1
The excitonic insulator is an elusive electronic phase exhibiting a correlated excitonic ground state. Materials with such a phase are expected to have intriguing properties such a…
Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies
Marcin Krynski, Mariana Rossi
We present a method to accurately predict the Helmholtz harmonic free energies of molecular crystals in high-throughput settings. This is achieved by devising a computationally eff…
Learning electron densities in the condensed phase
Alan M. Lewis, Andrea Grisafi, Michele Ceriotti +1
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which e…
Temperature-dependent electronic ground state charge transfer in van der Waals heterostructures
Soohyung Park, Haiyuan Wang, Thorsten Schultz +15
Electronic charge rearrangement between components of a heterostructure is the fundamental principle to reach the electronic ground state. It is acknowledged that the density of st…
Progress and Challenges in Ab Initio Simulations of Quantum Nuclei in Weakly Bonded Systems
Mariana Rossi
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied…