Virtual crystal approximation

2 items, newest first.

2025
Publication
Machine Learning-Driven First-Principles Modeling of Far-Infrared Materials
Ritwik Das. PhD thesis, Université Paris-Saclay, C2N (CNRS). NNT 2025UPAST100
Physics AI/ML Bayesian optimization Gaussian processes Machine learning DFT+U Hybrid functionals GW InSb InAsSb alloys Heterointerfaces Band alignment Virtual crystal approximation Alloys Infrared materials Semiconductors
Feb 2023
Writing
Virtual crystal approximation (VCA)
Mixing pseudopotentials to run DFT calculations for alloys such as InSb(x)As(1-x) with Quantum ESPRESSO.
Physics Virtual crystal approximation Alloys DFT Quantum ESPRESSO Pseudopotentials InSb