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In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
The single-particle spectral properties near the Mott transition in the two-dimensional Hubbard model with next-nearest-neighbor hopping are investigated by using cluster perturbation theory. Complicated spectral features of this model are…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
The dynamical density-matrix renormalization group technique is used to calculate spin and charge excitation spectra in the one-dimensional (1D) Hubbard model at quarter filling with nearest-neighbor $t$ and next-nearest-neighbor $t'$…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
We suggest measuring one-particle density matrix of a trapped ultracold atomic cloud by scattering fast atoms in a pure momentum state off the cloud. The lowest-order probability of the inelastic process, resulting in a pair of outcoming…
Interferences in multi-path systems for single and multiple particles are theoretically analyzed. A holistic method is presented, which allows to construct the unitary transition matrix describing interferometers for any port number d and…
We analyze the low-energy spectrum of a two-electron double quantum dot under a potential bias in the presence of an external magnetic field. We focus on the regime of spin blockade, taking into account the spin orbit interaction and…
We show that an array of polar molecules interacting with Rydberg atoms is a promising hybrid system for scalable quantum computation. Quantum information is stored in long-lived hyperfine or rotational states of molecules which interact…
We present a non-perturbative expression for the scattering matrix of $N$ particles interacting inside a quantum dot. Characterizing the dot by its resonances, we find a compact form for the scattering matrix in a real-time representation.…
We present a variational solution of the T-matrix integral equation within a local approximation. This solution provides a simple form for the T matrix similar to Hubbard models but with the local interaction depending on momentum and…
The Hamaker constants, which are coefficients providing quantitative information on intermolecular forces, were calculated for a number of different materials according to the Lifshitz theory via simple DFT calculations without any…
Hydrodynamic interactions in a suspension of spherical particles confined between two parallel planar walls are studied under creeping-flow conditions. The many-particle friction matrix in this system is evaluated using our novel numerical…
We establish a link between quantum mechanical molecular simulations and the transfer matrix of a molecule. The transfer matrix (T-matrix) of an object provides a complete description of its electromagnetic response. Once the T-matrices of…
A program to calculate the three-particle hyperspherical brackets is presented. Test results are listed and it is seen that the program is well applicable up to very high values of the hypermomentum and orbital momenta. The listed runs show…
The interaction within a hybrid system consisting of a spherical metal nanoparticle and a nearby organic dye molecule is formulated in a combined quantum-classical approach. Whereas the nanoparticle's polarization field is treated in…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We investigate the Mott transitions in the two-orbital Hubbard model with different bandwidths. By combining dynamical mean field theory with the exact diagonalization, we discuss the stability of itinerant quasi-particle states in each…