相关论文: A simple approach to hopping matrix elements betwe…
A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major…
We present a unified view of the frequency dependence of the various scattering processes involved when a neutral hydrogen atom interacts with a monochromatic, linearly-polarized photon. A computational approach is employed of the atom…
We present a theoretical study of a four-electron four-quantum-dot system based on molecular orbital methods, which hosts a pair of singlet-triplet spin qubits. We explicitly take into account of the admixture of electron wave functions in…
A single electron shared between two levels threaded by a magnetic flux is an irreducibly simple quantum system in which interference is predicted to occur. We demonstrate tuning of the tunnel coupling between two such electronic levels…
Closed orbit theory is generalized to the semiclassical calculation of cross-correlated recurrence functions for atoms in external fields. The cross-correlation functions are inverted by a high resolution spectral analyzer to obtain the…
Spatially-structured laser beams, eventually carrying orbital angular momentum, affect electronic transitions of atoms and their motional states in a complex way. We present a general framework, based on the spherical tensor decomposition…
A path integral ground state approach has been used to estimate the ground-state energy and structural properties of hydrogen fluoride molecules pinned to a one-dimensional lattice. In the simulations, the molecules are assumed to be rigid,…
Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
The computation of light scattering by the superposition T-matrix scheme has been so far restricted to systems made of particles that are either sparsely distributed or of near-spherical shape. In this work, we extend the range of…
We investigate the Mott transitions in two-orbital Hubbard systems. Applying the dynamical mean field theory and the self-energy functional approach, we discuss the stability of itinerant quasi-particle states in each band. It is shown that…
We investigate the two-component quantum walk in one-dimensional lattice. We show that the inter-component interaction strength together with the hopping imbalance between the components exhibit distinct features in the quantum walk for…
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…
In a system where selective Mott localization is realized, some electrons show a gap to charge excitations while others do not. A hybridization between these two kind of electrons will lead to a smoothening of this sharp difference and can…
Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition metal chemistry. Here, we demonstrate the judiciously-modified density functional theory (jmDFT) approach with…
We present an improved approach for generating a set of optimized frontier orbitals (HOMO and LUMO) that minimizes the energy of one double configuration. We further benchmark the effect of including such a double within a CIS or TD-DFT…
Two models involving particles moving by ``hopping'' in disordered media are investigated: I) A model glass-forming liquid is investigated by molecular dynamics under (pseudo-) equilibrium conditions. ``Standard'' results such as mean…
We have studied the extended Hubbard model with pair hopping in the atomic limit for arbitrary electron density and chemical potential. The Hamiltonian considered consists of (i) the effective on-site interaction U and (ii) the intersite…