Related papers: A simple approach to hopping matrix elements betwe…
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or 'flavors' of…
Hybrid computational schemes combining the advantages of a method of moments formulation of a field integral equation and T-matrix method are developed in this paper. The hybrid methods are particularly efficient when describing the…
We study theoretically potential advantages of two-component mixtures in optical lattices with state-dependent tunneling for approaching long-range-order phases and detecting easy-axis antiferromagnetic correlations. While we do not find…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the…
Hydrogen adatoms on graphene are investigated using DFT and analytical approaches. We demonstrate that the level of lattice deformation due to the hydrogen adsorption does not substantially change the coupling between the graphene $p_{z}$…
Based on the technique of quasiclassical Green's functions, we construct a theoretical framework for describing heterostructures consisting of superconductors and/or spin-polarized materials. The necessary boundary conditions at the…
A new general formalism for determining the electric multipole polarizabilities of quantum (atomic and nuclear) bound systems based on the use of the transition matrix in momentum space has been developed. As distinct from the conventional…
Diatomic molecules with an energetically low-lying $^3 \Delta_1$ state are attractive platforms to detect new physics beyond the Standard Model, such as parity- and time-reversal violating phenomena. One of the advantages of using a $^3…
Controlling and understanding electron correlations in quantum matter is one of the most challenging tasks in materials engineering. In the past years a plethora of new puzzling correlated states have been found by carefully stacking and…
Calculations for two electrons in an elliptic quantum dot, using symmetry breaking at the unrestricted Hartree-Fock level and subsequent restoration of the broken parity via projection techniques, show that the electrons can localize and…
We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting commutativity of the target Hamiltonian, sparsity of interactions, and…
The discrete Fourier transform (DFT) is an important operator which acts on the Hilbert space of complex valued functions on the ring Z/NZ. In the case where N=p is an odd prime number, we exhibit a canonical basis of eigenvectors for the…
We discuss the problem of spin-orbit interaction in a 2D chaotic or diffusive quantum dot in the presence of exchange correlations. Spin-orbit scattering breaks spin rotation invariance, and in the crossover regime between different…
The transition matrix elements between the correlated $N$ and $N\!+\!1$ electron states of a quantum dot are calculated by numerical diagonalization. They are the central ingredient for the linear and non--linear transport properties which…
We determine two-particle scattering phase shifts and mixing angles for quantum theories defined with lattice regularization. The method is suitable for any nonrelativistic effective theory of point particles on the lattice. In the…
The possibility of ferromagnetic ordering is revisited in the band model. The coherent potential approximation decoupling has been used for the strong on-site Coulomb interaction. The driving forces towards the ferromagnetism are the…
Surface hopping algorithms are popular tools to study dynamics of the quantum-classical mixed systems. In this paper, we propose a surface hopping algorithm in diabatic representations, based on time dependent perturbation theory and…
One--particle interchain hopping in a system of coupled Luttinger liquids is investigated by use of exact diagonalizations techniques. Firstly, the two chains problem of spinless fermions is studied in order to see the behaviour of the band…