相关论文: Diabatic states of charge transfer with constraine…
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 a new block localized excitation (BLE) method to directly construct diabatic excited states without the need to first compute the adiabatic states. The new method is capable to keep any electrons, spins, and excitations localized…
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 present here a short and subjective review of methods for calculating charge transfer couplings. Although we mostly focus on Density Functional Theory, we discuss a small subset of semiempirical methods as well as the…
Adiabatic quantum computation (AQC), which is particularly useful for combinatorial optimization, becomes more powerful by using excited states, instead of ground states. However, the excited-state AQC is prone to errors due to dissipation.…
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…
Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…
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…
Recently, the technique of counterdiabatic driving, which provides an effective strategy for accelerating adiabatic quantum evolution, has been widely applied in the preparation of many-body quantum states. In this work, we propose a…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
A scheme based on Coherent Tunneling by Adiabatic Passage (CTAP) of exchange-only spin qubit quantum states in a linearly arranged double quantum dot chain is demonstrated. Logical states for the qubit are defined by adopting the spin state…
Rapid and efficient preparation, manipulation and transfer of quantum states through an array of quantum dots (QDs) is a demanding requisite task for quantum information processing and quantum computation in solid-state physics.…
Quantum state transformations that are robust to experimental imperfections are important for applications in quantum information science and quantum sensing. Counterdiabatic (CD) approaches, which use knowledge of the underlying system…
We present a flexible, automated, and basis-set insensitive domain-based charge-transfer (CT) decomposition framework that can be combined with any CI-type excited-state wavefunction. Our approach is not based on excited-state densities and…
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 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…
Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. However, its theoretical description is challenging since the…
Entangled states of two ions are realized by using an adiabatic process. Based on the proposal by Linington and Vitanov, we have generated Dicke states in optical qubits of two $^{40}$Ca$^+$ ions by applying frequency-chirped optical pulses…
Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives…
An elementary excitation in an aggregate of coupled particles generates a collective excited state. We show that the dynamics of these excitations can be controlled by applying a transient external potential which modifies the phase of the…