DFT

4 items, newest first.

Now
Project
Persistent photoconductivity in hBN
Defect discovery and photoinduced doping in hexagonal boron nitride, aimed at deep-UV optoelectronics.
Physics AI/ML hBN 2D materials Point defects Persistent photoconductivity DFT GW BSE ML interatomic potentials Molecular dynamics
Mar 2026
Talk
ML-Guided Ab initio Modeling
Seminar, LPENS, École Normale Supérieure, Paris
AI/ML Physics Machine learning DFT
PhD, completed 2025
Project
Machine-learning-driven modeling of far-infrared semiconductors
InSb, InAs, InAsSb alloys and CdTe/InSb heterointerfaces from first principles.
Physics Electronics Semiconductors Infrared materials InSb InAsSb alloys Heterointerfaces Alloys DFT DFT+U Hybrid functionals GW DFPT Band alignment Bayesian optimization Machine learning
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