Related papers: Charge Transfer with a Spin. II: A Framework for D…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
Long-distance transfer of quantum states is an indispensable part of large-scale quantum information processing. We propose a novel scheme for the transfer of two-electron entangled states, from one edge of a quantum dot array to the other…
A spin-fermion model that captures the charge-transfer properties of Cu-based high critical temperature superconductors is introduced and studied via Monte Carlo simulations. The strong Coulomb repulsion among $d$-electrons in the Cu…
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…
The two-orbital Hubbard model for the pnictides is studied numerically using the real-space Hartree-Fock approximation on finite clusters. Upon electron doping, states with a nonuniform distribution of charge are stabilized. The observed…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…
The high field charge injection and transport properties in reinforced silicone dielectrics were investigated by measuring the time-dependent space charge distribution and the current under dc conditions up to the breakdown field, and were…
We discuss the spin excitations in systems with hopping electron conduction and strong position disorder. We focus on the problem in a strong magnetic field when the spin Hamiltonian can be reduced to the effective single-particle…
We develop a drift-diffusion equation that describes electron spin polarization density in two-dimensional electron systems. In our approach, superpositions of spin-up and spin-down states are taken into account, what distinguishes our…
Photoinduced charge-transfer processes play a key role for novel photovoltaic phenomena and devices. Thus, the development of ab initio methods that allow for an accurate and computationally inexpensive treatment of charge-transfer…
It is shown that at low densities, quantum dots with few electrons may be mapped onto effective charge-spin models for the low-energy eigenstates. This is justified by defining a lattice model based on a many-electron pocket-state basis in…
We discuss physical properties of strongly correlated electron states for a linear chain obtained with the help of the recently proposed new method combining the exact diagonalization in the Fock space with an ab initio readjustment of the…
A method for high-fidelity coherent adiabatic transport in a zig-zag tight-binding chain, based on application of two external periodic driving fields, is theoretically proposed. The method turns out to be robust against imperfections and…
This work presents a novel methodology termed Direct Diabatic States Construction (DDSC), which integrates fragment wavefunctions into an anti-symmetric wavefunction for the entire system. Using a fragment-localized state-consistent…
In this review we present results of our theoretical study of charge and spin ordering in strongly correlated electron systems obtained within various generalizations of the Falicov-Kimball model. The primary goal of this study was to…
We study the entanglement emergence in a dipolar-coupled nuclear spin-1/2 system cooled using the adiabatic demagnetization technique. The unexpected behavior of entanglement for the next- and next-next-neighbor spins is revealed: entangled…
We propose a method to dynamically generate and control the flow of spin-entangled electrons, each belonging to a spin-singlet, by means of adiabatic quantum pumping. The pumping cycle functions by periodic time variation of localized…
The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy…
A two dimensional hopping system with Rashba spin-orbit interaction is considered. Our main interest is concerned with the evolution of the spin degree of freedom of the electrons. We derive the rate equations governing the evolution of the…