Related papers: A simple approach to hopping matrix elements betwe…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in…
Within a plane-wave approach, a number of scattering events in a collision is insensitive to a general phase of a transition amplitude, although this phase is extremely important for a number of problems, especially in hadronic physics. In…
Tight binding models like the Hubbard Hamiltonian are most often explored in the context of uniform intersite hopping $t$. The electron-electron interactions, if sufficiently large compared to this translationally invariant $t$, can give…
Inspired by the recent creation of the honeycomb optical lattice and the realization of the Mott insulating state in a square lattice by shaking, we study here the shaken honeycomb optical lattice. For a periodic shaking of the lattice, a…
Metal-insulator transitions are studied within a three-component Falicov-Kimball model which mimics a mixture of one-component and two-component fermionic particles with local repulsive interactions in optical lattices. Within the model the…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretically speaking, the lack of exact theories for electron-nuclear…
The interplay between spin and orbital degrees of freedom gives rise to a variety of emergent phases in correlated 4d and 5d transition-metal systems. Strong spin-orbit coupling (SOC) significantly alters Jahn-Teller (JT) physics, often…
The paper derives the representation of the two-particle T-matrix scattering elements for the Coulomb interaction with respect to special bases without expansion in terms of partial waves. The results obtained are applicable to…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…
We combine first principles density functional calculations with empirical relationships for the Coulomb interactions in the `monomer' model of $\kappa$-(BEDT-TTF)$_2X$. This enables us to calculate the parameters for the model of coupled…
Higher-order topological phases (HOTPs) host exotic topological states that go beyond the traditional bulk-boundary correspondence. Up to now, there is still a lack of experimentally measurable momentum-space topological characterization…
We consider the efficient solution of strongly elliptic partial differential equations with random load based on the finite element method. The solution's two-point correlation can efficiently be approximated by means of an…
We introduce the transition-density formalism, an efficient and general method for calculating the interaction of external probes with light nuclei. One- and two-body transition densities that encode the nuclear structure of the target are…
One-particle interchain hopping in a system of coupled Luttinger liquids is investigated by use of exact diagonalizations techniques. Firstly, the two chain problem of spinless fermions is studied in order to see the behaviour of the band…
We propose a simple Hamiltonian to describe the motion and the merging of Dirac points in the electronic spectrum of two-dimensional electrons. This merging is a topological transition which separates a semi-metallic phase with two Dirac…