相关论文: Implementation of the LDA+U method using the full …

The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…

In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is decomposed into a set of atomic spheres and an interstitial…

Using the Nikiforov-Uvarov (NU) method, the energy levels and the wave functions of an electron confined in a two-dimensional (2D) pseudoharmonic quantum dot are calculated under the influence of temperature and an external magnetic field…

We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid construction. This unique methodology is based on the use of an…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

The space-time adaptive ADER-DG finite element method with LST-DG predictor and a posteriori sub-cell ADER-WENO finite-volume limiting was used for simulation of multidimensional reacting flows with detonation waves. The presented numerical…

We present a general purpose, parton-level Monte Carlo program for the calculation of the radiative ($L\to\nu\bar\nu l+\gamma$) and rare ($L\to\nu\bar\nu l'+ l^+l^-$) muon and tau decays at NLO in the effective Fermi theory. In the case of…

Laser-induced acoustic desorption (LIAD) enables loading nanoparticles into optical traps under vacuum for levitated optomechanics experiments. Current LIAD systems rely on empirical optimization using available laboratory lasers rather…

The classical and quantum simulation of lattice gauge theories (LGTs) with Lie groups is hindered by the infinite-dimensional Hilbert space of gauge degrees of freedom. In a recent work [Phys. Rev. X 15, 031065 (2025)], we introduced a new…

We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by…

We present analytically the exact energy bound-states solutions of the Schrodinger equation in D-dimensions for a recently proposed modified Kratzer potential plus ring-shaped potential by means of the conventional Nikiforov-Uvarov method.…

Quantum corrections to nonlinear ion acoustic wave with Landau damping have been computed using Wigner equation approach. The dynamical equation governing the time development of nonlinear ion acoustic wave with semiclassical quantum…

Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…

Results are presented for an updated multichannel energy-dependent partial-wave analysis of $\pi N$ scattering. Our earlier work incorporated single-energy amplitudes for $\pi N \rightarrow \pi N$, $\gamma N \rightarrow \pi N$, $\pi N…

We present a combination of local density approximation (LDA) with the dynamical cluster approximation (LDA+DCA) in the framework of the full-potential linear augmented plane-wave method, and compare our LDA+DCA results for SrVO$_3$ to LDA…

I present a critical overview of so-called "{\it ab initio}" DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3$d$…

In this article, a numerical analysis of the projector augmented-wave (PAW) method is presented, restricted to the case of dimension one with Dirac potentials modeling the nuclei in a periodic setting. The PAW method is widely used in…

A solution of the fractional N-dimensional radial Schrodinger equation with the Deng-Fan potential is investigated by the generalized fractional NU method. The analytical formulas of energy eigenvalues and corresponding eigen functions for…

A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…

The Density Functional Theory plus Hubbard $U$ (DFT+$U$) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation of transition-metal and lanthanide bearing crystals, and…