Related papers: Resolving all-order method convergence problems fo…
A new method for solving the time-dependent two-center Dirac equation is developed. The time-dependent Dirac wave function is represented as a sum of atomic-like Dirac-Sturm orbitals, localized at the ions. The atomic orbitals are obtained…
We carry out first-principle calculations of scalar and tensor components of the static electric dipole polarizabilities of six low-lying states of lithium (Li), sodium (Na) and potassium (K) alkali atoms in the linear response approach.…
The adaptively compressed exchange (ACE) method provides an efficient way for solving Hartree-Fock-like equations in quantum physics, chemistry, and materials science. The key step of the ACE method is to adaptively compress an operator…
This paper is devoted to the investigation of long-time behaviour of solutions to wave equations with quadratic nonlinearity and cubic Dirac equations with Hartree-type nonlinearity. We consider the nonlinearity here with enough simplicity…
We present a novel form of relativistic quantum mechanics and demonstrate how to solve it using a recently derived unitary perturbation theory, within partial wave analysis. The theory is tested on a relativistic problem, with two spinless,…
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method…
Self-consistent perturbation expansion up to the second order in the interaction strength is used to study a single-level quantum dot with local Coulomb repulsion attached asymmetrically to two generally different superconducting leads. At…
The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
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…
The adaptive perturbation method decomposes a Hamiltonian by the diagonal elements and non-diagonal elements of the Fock state. The diagonal elements of the Fock state are solvable but can contain the information about coupling constants.…
Semi-Lagrangian methods have traditionally been developed in the framework of hyperbolic equations, but several extensions of the Semi-Lagrangian approach to diffusion and advection--diffusion problems have been proposed recently. These…
Perturbation theory is used systematically to investigate the symmetries of the Dirac Hamiltonian and their breaking in atomic nuclei. Using the perturbation corrections to the single-particle energies and wave functions, the link between…
Other than scattering problems where perturbation theory is applicable, there are basically two ways to solve problems in physics. One is to reduce the problem to harmonic oscillators, and the other is to formulate the problem in terms of…
In this paper, we propose new linearly convergent second-order methods for minimizing convex quartic polynomials. This framework is applied for designing optimization schemes, which can solve general convex problems satisfying a new…
We present an arbitrary-order spectral element method for general-purpose simulation of non-overturning water waves, described by fully nonlinear potential theory. The method can be viewed as a high-order extension of the classical finite…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability.…
We employ the closed-shell perturbed relativistic coupled-cluster (RCC) theory developed by us earlier [Phys. Rev. A {\bf 77}, 062516 (2008)] to evaluate the ground state static electric dipole polarizabilities (\alpha s) of several atomic…
We consider the numerical solution of partial differential equations with coefficients that are strongly heterogeneous in space. We provide an overview of higher-order localized orthogonal decomposition (LOD) methods for the elliptic…
We propose a novel Model Order Reduction framework that is able to handle solutions of hyperbolic problems characterized by multiple travelling discontinuities. By means of an optimization based approach, we introduce suitable calibration…