Related papers: Radial Kohn-Sham problem via integral-equation app…
We develop a time-dependent multi-group multidimensional relativistic radiative transfer code, which is required to numerically investigate radiation from relativistic fluids involved in, e.g., gamma-ray bursts and active galactic nuclei.…
Inelastic low-energy Raman and high-energy X-ray scatterings have made great progress in instrumentation to investigate the strong electronic correlations in matter. However, theoretical study of the relevant scattering spectrum is still a…
A novel method for solving the linear radiative transport equation (RTE) in a three-dimensional homogeneous medium is proposed and illustrated with numerical examples. The method can be used with an arbitrary phase function A(s,s') with the…
The supersymmetric solutions of PT-symmetric and Hermitian/non-Hermitian forms of quantum systems are obtained by solving the Schrodinger equation for the Exponential-Cosine Screened Coulomb potential. The Hamiltonian hierarchy inspired…
The semi-relativistic equation is cast into a second-order Schrodinger-like equation with the inclusion of relativistic corrections up to order (v/c)^2. The resulting equation is solved via the shifted-l expansion technique, which has been…
Kohn-Sham DFT with optimally tuned range-separated hybrid (RSH) functionals provides accurate and nonempirical fundamental gaps for a wide variety of finite-size systems. The standard tuning procedure relies on calculation of total energies…
We introduce a fast Fourier spectral method for the spatially homogeneous Boltzmann equation with non-cutoff collision kernels. Such kernels contain non-integrable singularity in the deviation angle which arise in a wide range of…
Over the past few decades, kernel-based approximation methods had achieved astonishing success in solving different problems in the field of science and engineering. However, when employing the direct or standard method of performing…
Recent advances in machine learning have facilitated numerically accurate solution of the electronic Schr\"{o}dinger equation (SE) by integrating various neural network (NN)-based wavefunction ansatzes with variational Monte Carlo methods.…
We review and further develop the recently introduced numerical approach for scattering calculations based on a so called pseudo-time Schroedinger equation, which is in turn a modification of the damped Chebyshev polynomial expansion…
In two recent papers, an isometric conformal transformation has been introduced that eliminates potential interaction terms from the Schr\"odinger equation for central potential problems. The method has been demonstrated for both the…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…
We incorporate in the Kohn-Sham self consistent equation a trained neural-network projection from the charge density distribution to the Hartree-exchange-correlation potential $n \rightarrow V_{\rm Hxc}$ for possible numerical approach to…
We investigate bound states of a non-relativistic scalar particle in a three-dimensional helically twisted (torsional) geometry, considering both the free case and the presence of external radial interactions. The dynamics is described by…
We present a fast, adaptive multiresolution algorithm for applying integral operators with a wide class of radially symmetric kernels in dimensions one, two and three. This algorithm is made efficient by the use of separated representations…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
In this paper, we investigate the Schr\"odinger equation for a class of spherically symmetric potentials in a simple and unified manner using the Lie algebraic approach within the framework of quasi-exact solvability. We illustrate that all…
This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of…
Recently, Jin et al. proposed a quantum simulation technique for ANY linear partial differential equations (PDEs), called Schr\"{o}dingerisation [1,2,3]. In this paper, the Schr\"{o}dingerisation technique for quantum simulation is expanded…
The conventional approaches to the inverse density functional theory problem typically assume non-degeneracy of the Kohn-Sham (KS) eigenvalues, greatly hindering their use in open-shell systems. We present a generalization of the inverse…