Related papers: An orthogonal electronic state view on charge delo…
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances…
Localized charged states and phase segregation are described in the framework of the phenomenological Ginzburg-Landau theory of phase transitions. The Coulomb interactions determines the charge distribution and the characteristic length of…
We provide a general method for constructing bosonic Bogoliubov transformations that diagonalize a general class of quadratic Hamiltonians. These Hamiltonians describe the pair interaction models. Bogoliubov transformations are constructed…
For the model electronic spectrum in the tight-binding approximation it is shown that the finite homogeneous deformation essentially increases the quantity of pairs of electronic states which are active in generation of atoms displacement…
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…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
A scheme is proposed for preparing delocalised mesoscopic states of the motion of two or more atoms trapped at distantly-separated locations. Generation of entanglement is achieved using interactions in cavity quantum electrodynamics which…
This paper extends the previously reported theory of dissipation pathways [J. Chem. Phys. 160, 214111 (2024)] to incorporate off-diagonal subsystem-bath coupling, which is often required to model molecular systems where the environment…
We investigate the direct-current response of crystalline organic semiconductors in the presence of finite external electric fields by the quantum-classical Ehrenfest dynamics complemented with instantaneous decoherence corrections (IDC).…
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems…
The interplay between coherence and system-environment interactions is at the basis of a wide range of phenomena, from quantum information processing to charge and energy transfer in molecular systems, biomolecules, and photochemical…
We formulate a non-relativistic quantum field theory to model interactions between quantized electromagnetic fields and localized charge-current distributions. The electronic degrees of freedom are encoded in microscopic polarization and…
We study the transport properties of interacting electrons in a disordered quantum wire within the framework of the Luttinger liquid model. We demonstrate that the notion of weak localization is applicable to the strongly correlated…
We prove an adiabatic theorem for general densities of observables that are sums of local terms in finite systems of interacting fermions, without periodicity assumptions on the Hamiltonian and with error estimates that are uniform in the…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in…
Understanding the interfacial charge-separation mechanism in organic photovoltaics requires, due to its high level of complexity, bridging between chemistry and physics. To elucidate the charge separation mechanism, we present a fully…
Biexcitonic states govern singlet fission, triplet-triplet and exciton-exciton annihilation, yet a unified understanding of how these processes compete within a shared electronic manifold remains elusive. We outline a conceptual framework…
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…
Non-Hermitian (NH) Hamiltonians can be used to describe dissipative systems, and are currently intensively studied in the context of topology. A salient difference between Hermitian and NH models is the breakdown of the conventional…