79 citations · 277 across the 8 of their papers we have counts for
14 papers · 1 filter
Photoluminescence spectra of point defects in semiconductors: validation of first principles calculations
Yu Jin, Marco Govoni, Gary Wolfowicz +4
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are us…
Quantum vibronic effects on the electronic properties of solid and molecular carbon
Arpan Kundu, Marco Govoni, Han Yang +3
We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles mole…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
Machine Learning Dielectric Screening for the Simulation of Excited State Properties of Molecules and Materials
Sijia S. Dong, Marco Govoni, Giulia Galli
Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving th…
First-principles Studies of Strongly Correlated States in Defect Spin Qubits in Diamond
He Ma, Nan Sheng, Marco Govoni +1
Using a recently developed quantum embedding theory, we present first principles calculations of strongly correlated states of spin defects in diamond. Within this theory, effectiv…
PyCDFT: A Python package for constrained density functional theory
He Ma, Wennie Wang, Siyoung Kim +3
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation o…