382 citations · 1.7k across the 36 of their papers we have counts for
14 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…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
Volker Blum, Mariana Rossi, Sebastian Kokott +1
FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab in…
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…
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…