Related papers: An orthogonal electronic state view on charge delo…
The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has always embodied charge transfer processes. The mechanism of that behavior is examined here and recast for use as a new empirical potential energy surface for…
We present a way of partly reincorporate the effects of the localized bonding electrons on the dynamics of their itinerant counterparts in Hubbard-like Hamiltonians. This is done by relaxing the constraint that the former should be entirely…
An atom-waveguide system, which presents one of the quantum interfaces that enable strong couplings between light and atoms, can support tightly-confined guided modes of light. In this distinctive quantum interface, we theoretically…
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…
We describe in detail a full configuration interaction (CI) method designed to analyze systems of quantum dots. This method is capable of exploring large regions of parameter space, like more approximate approaches such as Heitler London…
Recent theoretical advances, based on a combination of concepts from Thouless' topological theory of adiabatic charge transport and a newly introduced gauge-invariance principle for transport coefficients, have permitted to connect (and…
A variant of coupled-cluster theory is described here, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction are…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
Resonant dissipation-enabled adiabatic quantum state transfer processes between the polarization degrees of freedom of a single photon wave packet and quantum emitters are discussed. These investigations generalize previous work [N.…
We perform both analytical and numerical studies of the one-dimensional tight-binding Hamiltonian with stochastic uncorrelated on-site energies and non-fluctuating long-range hopping integrals . It was argued recently [A. Rodriguez at al.,…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
Electrostatic interactions fundamentally govern the structure, stability, and dynamics of charged (bio)matter, yet the impact of heterogeneous and anisotropic charge distributions on the behavior of protein solutions remains elusive. Here,…
An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
We use a simple electrostatic treatment to model recent experiments on quantum Hall systems, in which charging of localised states by addition of integer or fractionally-charged quasiparticles is observed. Treating the localised state as a…
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,…
Can we avoid molecular dynamics simulations to estimate the electrostatic interaction between charged objects separated by a nanometric distance in water? To answer this question, we develop a continuous model for the dielectric properties…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Exciton dissociation at heterojunctions in photovoltaic devices is not completely understood despite being fundamentally necessary to generate electrical current. One of the fundamental issues for ab initio calculations is that hybrid…