256 citations · 1.2k across the 14 of their papers we have counts for
8 papers · 1 filter
First-principles predictions of out-of-plane group IV and V dimers as high-symmetry high-spin defects in hexagonal boron nitride
Jooyong Bhang, He Ma, Donggyu Yim +2
Hexagonal boron nitride (h-BN) has been recently found to host a variety of quantum point defects, which are promising candidates as single-photon sources for solid-state quantum n…
Quantum Embedding Theory for Strongly-correlated States in Materials
He Ma, Nan Sheng, Marco Govoni +1
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable ex…
Spin-spin interactions in solids from mixed all-electron and pseudopotential calculations a path to screening materials for spin qubits
Krishnendu Ghosh, He Ma, Mykyta Onizhuk +2
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using…
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…