269 citations · 270 across the 7 of their papers we have counts for
8 papers
qdmag: A Python package for simulating nonequilibrium magnetization of molecules using quantum master equations
Shuanglong Liu, Xiao Chen, Andrew Cupo +2
We present qdmag, a computational utility for calculating the magnetization of magnetic molecules in a time-varying external magnetic field by solving a generalized Lindblad quantu…
Using near-flat-band electrons for read-out of molecular spin qubit entangled states
Christian Bunker, Silas Hoffman, Shuanglong Liu +2
While molecular spin qubits (MSQs) are a promising platform for quantum computing, read-out has been largely limited to electron paramagnetic resonance which is often slow and requ…
Dominant spin-spin relaxation mechanism at clock transition of the complex at different concentrations
Xiao Chen, Haechan Park, Silas Hoffman +2
Spin decoherence poses a significant challenge in molecular magnets, with the nuclear spin bath serving as a prominent source. Intriguingly, spin qubits at the clock transition exh…
Accurate crystal field Hamiltonians of single-ion magnets at mean-field cost
Linqing Peng, Shuanglong Liu, Xing Zhang +4
The effective crystal field Hamiltonian provides the key description of the electronic properties of single-ion magnets, but obtaining its parameters from ab initio computation is…
Floquet Engineering Clock Transitions in Magnetic Molecules
Andrew Cupo, Shuanglong Liu, Silas Hoffman +2
We theoretically study Floquet engineering of magnetic molecules via a time-periodic magnetic field that couples to the emergent total electronic spin of the metal center. By focus…
Discovery of Spin-Crossover Candidates with Equivariant Graph Neural Networks and Relevance-Based Classification
Angel Albavera-Mata, Pawan Prakash, Jason B. Gibson +7
Swift discovery of spin-crossover materials for their potential application in quantum information devices requires techniques which enable efficient identification of suitably bis…
Simulating decoherence of two coupled spins using the generalized cluster correlation expansion
Xiao Chen, Silas Hoffman, James N. Fry +1
We simulate the coherence of two coupled electron spins interacting with a bath of nuclei using the generalized cluster correlation expansion (gCCE) method. An exchange interaction…
Coherent electron transport through an azobenzene molecule: A light-driven molecular switch
Chun Zhang, M. -H. Du, H. -P. Cheng +3
We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configu…