51 citations · 111 across the 14 of their papers we have counts for
14 papers
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…
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…
Mapping Spin Interactions from Conductance Peak Splitting in Coulomb Blockade
Eric D. Switzer, Xiao-Guang Zhang, Volodymyr Turkowski +1
We investigate the transport properties of a quantum dot coupled to leads interacting with a multi-spin system using the generalized master equation within the Coulomb blockade reg…
Scattering solution of interacting Hamiltonian for electronic control of molecular spin qubits
Christian Bunker, Silas Hoffman, Jie-Xiang Yu +2
We theoretically study how a scattered electron can entangle molecular spin qubits (MSQs). This requires solving the inelastic transport of a single electron through a scattering r…
Majorana Zero Modes Emulated in a Magnetic Molecule Chain
Silas Hoffman, Jie-Xiang Yu, Shuang-Long Liu +6
We propose molecular magnets as a platform to emulate Majorana zero modes (MZMs). Using a quantum chemistry approach, we identify several candidates and predict a Co trimer to have…
Demonstration of electron-nuclear decoupling at a spin clock transition
Krishnendu Kundu, Jia Chen, Silas Hoffman +7
The ability to design quantum systems that decouple from environmental noise sources is highly desirable for development of quantum technologies with optimal coherence. The chemica…
Anisotropy-Exchange Resonance as a Mechanism for Entangled State Switching
Eric D. Switzer, Xiao-Guang Zhang, Talat S. Rahman
We explore the three-particle spin model of an particle (e.g. a stationary electron) interacting with two spin-coupled particles with exchange…
Single-Molecule Magnet Mn on GaAs-supported Graphene: Gate Field Effects From First Principles
Shuanglong Liu, Maher Yazback, James N. Fry +2
We study gate field effects on the MnO(COOH)(HO) | graphene | GaAs heterostructure via first-principles calculations. We find that under moderate dopin…
Long-Range Magnetic Exchange Pathways in Complex Clusters from First-Principles
Dian-Teng Chen, Jia Chen, Xiang-Guo Li +3
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a -- model with DFT Wannier…
First-Principles Theory for Schottky Barrier Physics
Dmitry Skachkov, Shuang-Long Liu, Yan Wang +2
We develop a first-principles theory for Schottky barrier physics. The Poisson equation is solved completely self-consistently with the electrostatic charge density and outside the…
Decoherence in Molecular Electron Spin Qubits: Insights from Quantum Many-Body Simulations
Jia Chen, Cong Hu, John F. Stanton +3
Quantum states are described by wave functions whose phases cannot be directly measured, but which play a vital role in quantum effects such as interference and entanglement. The l…
Three Jahn-Teller states of matter in the spin-crossover system Mn(taa)
Jie-Xiang Yu, Dian-Teng Chen, Jie Gu +7
Three high-spin phases recently discovered in the spin-crossover system Mn(taa) are identified through analysis by a combination of first-principles calculations and Monte Carlo si…
Formation energies of charged defects in two-dimensional materials -- resolution of long-standing difficulties
Andrew O'Hara, Blair R. Tuttle, Xiao-Guang Zhang +1
Formation energies of charged point defects in semiconductors are calculated using periodic supercells, which entail a divergence arising from long-range Coulombic interactions. Th…
Molecular Magnetocapacitance
Yu-Ning Wu, Xiao-Guang Zhang, Hai-Ping Cheng
Capacitance of a nanoscale system is usually thought of having two contributions, a classical electrostatic contribution and a quantum contribution dependent on the density of stat…