Related papers: Charge Transfer with a Spin. II: A Framework for D…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
Adiabatic passage of two correlated electrons in three coupled quantum dots is shown to provide a robust and controlled way of distilling, transporting and detecting spin entanglement, as well as of measuring the rate of spin…
Excited state electron and hole transfer underpin fundamental steps in processes such as exciton dissociation at photovoltaic heterojunctions, photoinduced charge transfer at electrodes, and electron transfer in photosynthetic reaction…
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…
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…
We propose a method for quantum state transfer in spin chains using an adiabatic passage technique. Modifying even and odd nearest-neighbour couplings in time allows to achieve transfer fidelities arbitrarily close to one, without the need…
Solid state quantum computing proposals rely on adiabatic operations of the exchange gate among localized spins in nanostructures. We study corrections to the Heisenberg interaction between lateral semiconductor quantum dots in an external…
We propose a scheme for electrical measurement of two-electron spin states in a semiconductor double quantum dot. We calculated the adiabatic charge transfer when surface gates are modulated in time. Because of spin-orbit coupling in the…
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…
A method is presented to transfer a system of two-level atoms from a spin coherent state to a maximally spin squeezed Dicke state, relevant for quantum metrology and quantum information processing. The initial state is the ground state of…
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…
We present a configuration interaction (CI) framework which serves quantitative and conceptual purposes for charge delocalization and electron transfer processes in molecular systems. The electronic Hamiltonian is expressed in a basis of…
Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabatic states or adiabatic excited states. For complex systems,…
Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute…
We study the real-time evolution of a charge-excited state in a one-dimensional $e_{\rm g}$-orbital degenerate Hubbard model, by a time-dependent density-matrix renormalization group method. Considering a chain along the $z$ direction,…
Considering the unique energy level structure of the one-axis twisting Hamiltonian in combination with standard rotations, we propose the implementation of a rapid adiabatic passage scheme on the Dicke state basis. The method permits to…
We use optimal control theory to construct external electric fields which coherently transfer the electronic charge in a double quantum-dot system. Without truncation of the eigenstates we operate on desired superpositions of the states in…
Quantum state transfer through a spin chain via adiabatic dark passage is proposed. This technique is robust against control field fluctuations and unwanted environmental coupling of intermediate spins. Our method can be applied to spin…
We investigate adiabatic charge pumping in disordered system in one dimension with open and closed boundary conditions. In contrast to the Thouless charge pumping, the system has no gap even though all the states are localized, i.e., strong…
Adiabatic methods are potentially important for quantum information protocols because of their robustness against many sources of technical and fundamental noise. They are particularly useful for quantum transport, and in some cases…