382 citations · 1.7k across the 36 of their papers we have counts for
4 papers · 1 filter
A Hybrid-DFT Study of Intrinsic Point Defects in (=Mo, W; =S, Se) Monolayers
Alaa Akkoush, Yair Litman, Mariana Rossi
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for mater…
Predicting the Electronic Density Response of Condensed-Phase Systems to Electric Field Perturbations
Alan M Lewis, Paolo Lazzaroni, Mariana Rossi
We present a local and transferable machine learning approach capable of predicting the real-space density response of both molecules and periodic systems to external homogeneous e…
Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
Arne Schobert, Jan Berges, Erik G. C. P. van Loon +4
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for…
Simulating Nuclear Dynamics with Quantum Effects
Sharon Hammes-Schiffer, Nancy Makri, Mariana Rossi
This paper, part of a Roadmap article, provides an account of the status and the current challenges in the area of nuclear quantum dynamics simulations, and presents advances in th…