Related papers: Modelling Electron Transfers Using Quasidiabatic H…
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…
Recent experiments have shown that highly efficient energy transfer can take place in organic nanocrystals at extremely low acceptor densities. This striking phenomenon has been ascribed to the formation of exciton polaritons thanks to the…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
We study effects of nonadiabatic couplings in a model of a diatomic molecule in the context of attosecond transient absorption spectroscopy. By using a model system consisting of four diabatic electronic states and with a variable strength…
We present a theoretical study of recent laser-alignment and mixed-field-orientation experiments of asymmetric top molecules. In these experiments, pendular states were created using linearly polarized strong ac electric fields from pulsed…
We present a theoretical investigation of the anomalous ferroelectricity of mixed-stack charge transfer molecular crystals, based on the Peierls-Hubbard model, and first principles calculations for its parameterization. This approach is…
Type-II semi-Dirac fermions in two dimensions have been proposed to describe topologically nontrivial low-energy excitations in titanium/vanadium oxide heterostructures. These quasiparticles appear at the merger of three Dirac cones,…
Results of the self-consistent calculation of electronic structure of endohedral fullerene Ar@C$_{60}$ within the Hartree-Fock and the local density approximations are presented. Hartree-Fock approximation is used for the self-consistent…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
In recent years, researchers have discovered various excited states of electrons having an excited domain with a structural order different from the original one. We examine a dynamics of electron system and phonon system by using the…
Marcus--Hush theory explains electron transfer in terms of reorganization energies, driving forces, electronic couplings, and reduced free-energy or energy-gap descriptions. These descriptions do not by themselves determine when the…
We introduce an adiabatic transfer protocol for spin states in large quantum dot arrays that is based on time-dependent modulation of the Heisenberg exchange interaction in the presence of a magnetic field gradient. We refer to this…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
Adiabatic processes in the quantum Ising model and the anisotropic Heisenberg model are discussed. The adiabatic processes are assumed to consist in the slow variation of the strength of the magnetic field that environs the spin-systems.…
We introduce an adiabatic quantum state transfer scheme in a non-uniform coupled triple-quantum-dot system. By adiabatically varying the external gate voltage applied on the sender and receiver, the electron can be transferred between them…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
Quantum phase transitions in the Hubbard model on the honeycomb lattice are investigated in the variational cluster approximation. The critical interaction for the paramagnetic to antiferromagnetic phase transition is found to be in…
We formulate a rigorous method for calculating a nonadiabatic (frequency-dependent) exchange-correlation (XC) kernel required for correct description of both equilibrium and nonequilibrium properties of strongly correlated systems within…
We determine numerically the ground state of the two-dimensional, fully polarized electron gas within the Hartree-Fock approximation without imposing any particular symmetries on the solutions. At low electronic densities, the Wigner…