相关论文: Performance of local orbital basis sets in the sel…
We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
We consider bivariate piecewise polynomial finite element spaces for curved domains bounded by piecewise conics satisfying homogeneous boundary conditions, construct stable local bases for them using Bernstein-B\'ezier techniques, prove…
In this work we explore the fidelity of numerical approximations to the analytic spectra of hyperbolic partial differential equation systems with variable coefficients. We are particularly interested in the ability of discrete methods to…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give…
We present a semi-analytical correction to the seminal solution for the secular motion of a planet's orbit under gravitational influence of an external perturber derived by Heppenheimer (1978). A comparison between analytical predictions…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…
Following the semiclassical formalism of Strutinsky et al., we have obtained the complete eigenvalue spectrum for a particle enclosed in an infinitely high spheroidal cavity. Our spheroidal trace formula also reproduces the results of a…
It is significant and challenging to solve eigenvalue problems of partial differential operators when many highly accurate eigenpair approximations are required. The adaptive finite element discretization based parallel orbital-updating…
We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SIESTA method, which uses numerical atomic orbitals within the…
The simulation of light scattering by particles on a substrate with the $T$-matrix method relies on the expansion of the scattered field in spherical waves, followed by a plane wave expansion to allow the evaluation of the reflection from…
A semi-numerical method is used in order to locate the position and calculate the period of periodic orbits in a 3D composite bisymmetrical potential, in a number of resonant cases. The potential consists of a 3D harmonic oscillator and a…
We compute the reduced electric-dipole matrix elements $\langle{nS_{1/2}}||D||{n'P_J}\rangle$ with $n=6,7$ and $n'=6,7,\ldots,12$ in cesium using the most complete to date ab initio relativistic coupled-cluster method which includes…
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
In this article, we introduce a general theoretical framework to analyze non-consistent approximations of the discrete eigenmodes of a self-adjoint operator. We focus in particular on the discrete eigenvalues laying in spectral gaps. We…
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…
The Hylleraas-B-splines basis set is introduced in this paper, which can be used to obtain the eigenvalues and eigenstates of helium-like system's Hamiltonian. Comparing with traditional B-splines basis, the rate of convergence of our…