相关论文: Charge Transfer with a Spin. I: A Generalized CASS…
We investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the presence of spin-orbit coupling. The procedure is applied to a…
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…
Spin-orbit (SO) interaction critically influences electron spin dynamics and spin transport in bulk semiconductors and semiconductor microstructures. This interaction couples electron spin to dc and ac electric fields. Spin coupling to ac…
The reciprocal interconversion between spin polarization and charge current (CSC) is the focus of intensive theoretical and experimental investigation in spintronics research. Its physical origin stems from the Rashba spin-orbit coupling…
We present an effective field theory for a unified description of transport in normal and superconducting metals in the presence of generic spin-orbit coupling (SOC). The structure of the quantum kinetic theory in the diffusive regime is…
Electron transport in a finite one dimensional quantum spin chain (with ferromagnetic exchange) is studied within an $s-d$ exchange Hamiltonian. Spin transfer coefficients strongly depend on the sign of the $s-d$ exchange constant. For a…
Studies of electronic charge transport through semiconductor double quantum dots rely on a conventional "hole" model of transport in the three-electron regime. We show that experimental measurements of charge transport through a Si double…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
An emerging paradigm in modern electronics is that of CMOS + $\sf X$ requiring the integration of standard CMOS technology with novel materials and technologies denoted by $\sf X$. In this context, a crucial challenge is to develop accurate…
Spin-orbit coupling (SOC) is pivotal for various fundamental spin-dependent phenomena in solids and their technological applications. In semiconductors, these phenomena have been so far studied in relatively weak electron-electron…
The determination of transport mechanisms in organic light-emitting diodes (OLEDs) is crucial for optimizing device performance. Magnetic field measurements enable the differentiation of spin state interconversion mechanisms, but data…
The charge state of an ion provides a simplified electronic picture of the bonding in compounds, and heuristically explains the basic electronic structure of a system. Despite its usefulness, the physical and chemical definition of a charge…
Spin crossover (SCO) complexes are highly promising candidates for a myriad of potential applications in room-temperature electronics; however, as it stands, establishing a clear connection between their spin-state switching and transport…
We analyze the full counting statistics (FCS) of a single-site quantum dot coupled to multiple metallic electrodes in the normal state and a superconductor for arbitrary transmission. We present an analytical solution of the problem taking…
Molecular spin systems are promising platforms for quantum sensing due to their chemically tunable Hamiltonians, enabling tailored coherence properties and interactions with external fields. However, electric field sensing remains…
We investigate the correlation effects on spin-orbit coupling (SOC) in a two-orbital Hubbard model on a square lattice by applying the variational Monte Carlo method. We consider an effective SOC constant $\lambda_{\text{eff}}$ in the…
Semiconductor hole-spin qubits offer a promising route to quantum computation due to their weak hyperfine interaction, and strong intrinsic spin-orbit coupling enabling electric control of qubits. Scalable architectures, however, require…
While traditionally considered a deleterious effect in quantum dot spin qubits, the spin-orbit interaction is recently being revisited as it allows for rapid coherent control by on-chip AC electric fields. For electrons in bulk silicon, SOC…
We investigate the twist angle dependence of spin-orbit coupling (SOC) proximity effects and charge-to-spin conversion (CSC) in graphene/WSe$_2$ heterostructures from first principles. The CSC is shown to strongly depend on the twist angle,…