Related papers: A general purpose Fortran 90 electronic structure …
Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…
$\mathcal{H}\Phi$ [$aitch$-$phi$] is an open-source software package of numerically exact and stochastic calculations for a wide range of quantum many-body systems. In this paper, we present the newly added functions and the implemented…
We develop simple numerical algorithms for both stationary and non-stationary solutions of the time-dependent Gross-Pitaevskii (GP) equation describing the properties of Bose-Einstein condensates at ultra low temperatures. In particular, we…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
The interaction of $\rm{K}^{-}$ with protons is characterised by the presence of several coupled channels, systems like ${\rm \overline{K}^0}$n and $\pi\Sigma$ with a similar mass and the same quantum numbers as the $\rm{K}^{-}$p state. The…
We have developed a new Hartree-Fock-Bogoliubov (HFB) code which has been specifically designed to study ground state properties of nuclei near the neutron and proton drip lines. The unique feature of our code is that it takes into account…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
We describe a procedure for mapping a self-consistent mean-field theory (also known as density functional theory) into a shell model Hamiltonian that includes quadrupole-quadrupole and monopole pairing interactions in a truncated space. We…
The k.p method is a semi-empirical approach which allows to extrapolate the band structure of materials from the knowledge of a restricted set of parameters evaluated in correspondence of a single point of the reciprocal space. In the first…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
The electronic structure of pyrite-type cobalt phosphosulfide (CoSP) has been studied using density-functional theory. The calculated band structure reveals the non-magnetic semiconducting character of the compound. The electronic structure…
We present an interface between the Vienna \textit{Ab initio} Simulation Package (VASP) and the EPW software for calculating materials properties governed by electron-phonon (e-ph) interactions. Computation of the e-ph matrix elements with…
Many dynamical systems -- from robots interacting with their surroundings to large-scale multiphysics systems -- involve a number of interacting subsystems. Toward the objective of learning composite models of such systems from data, we…
Electron optics deals with condensed matter platforms for manipulating and guiding electron beams with high efficiency and robustness. Common devices rely on the spatial confinement of the electrons into one-dimensional channels. Recently,…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
We present a highly efficient method for the extraction of optical properties of very large molecules via the Bethe-Salpeter equation. The crutch of this approach is the calculation of the action of the effective Coulombic interaction, $W$,…
We develop a physics-informed learning framework for energy-shaping control of port-Hamiltonian (pH) systems from trajectory data. The proposed approach co-learns a pH system model and an optimal energy-balancing passivity-based controller…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to interpolate band structures onto dense k-point grids, often…
Extended Drude model formalism has been successfully utilized for analyzing optical spectra of strongly correlated electron systems including heavy-fermion systems and high-$T_c$ superconducting iron pnictides and cuprates. Furthermore,…