436 citations · 2k across the 44 of their papers we have counts for
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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…
Quantum simulations of materials on near-term quantum computers
He Ma, Marco Govoni, Giulia Galli
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few at…
MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination
Raul Laasner, Xiaochen Du, Aditya Tanikanti +5
The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast growing field of research, with contributions…