Related papers: Solution of the Schrodinger equation for quasi-one…

In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…

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…

Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although density matrix based methods are computationally more…

We report on a theoreticl study of the electronic structure of quasiperiodic, quasi-one-dimensional systems where fully three dimensional interaction potentials are taken into account. In our approach, the actual physical potential acting…

The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this…

Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…

Solutions to the stochastic wave equation on the unit sphere are approximated by spectral methods. Strong, weak, and almost sure convergence rates for the proposed numerical schemes are provided and shown to depend only on the smoothness of…

We present the application of the inverse scattering method to the design of semiconductor heterostructures having a preset dependence of the (conduction) electrons' reflectance on the energy. The electron dynamics are described by either…

We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…

The recently invented cylindrical geometric space defect is applied to the electron behaviour in the system which can be regarded as a simplified model of a double-wall nanotube. By solving the Schrodinger equation in the region of space…

Optoelectronic micro- and nanostructures have a vast parameter space to explore for modification and optimisation of their functional performance. This paper reports on a data-led approach using high-throughput single nanostructure…

Scattering of electronic waves in square and triangular lattice half-planes by a step on the surface is analyzed using the nearest-neighbour tight binding approximation. The changes in lattice spacing and the transfer integral between…

The pseudospectral method is a powerful tool for finding highly precise solutions of Schr\"{o}dinger's equation for few-electron problems. We extend the method's scope to wave functions with non-zero angular momentum and test it on several…

We present a refinement of the Spectral Method by incorporating an optimization method into it and generalize it to two space dimensions. We then apply this Refined Spectral Method as an extremely accurate technique for finding the bound…

Solutions of time-independent Schrodinger equation for potentials periodic in space satisfy Bloch theorem. The theorem has been used to obtain solutions of the Schrodinger equation for periodic systems by expanding them in terms of plane…

A high-frequency recovered fully discrete low-regularity integrator is constructed to approximate rough and possibly discontinuous solutions of the semilinear wave equation. The proposed method, with high-frequency recovery techniques, can…

This article deals with the mathematical derivation and the validation over benchmark examples of a numerical method for the solution of a finite-strain holonomic (rate-independent) Cosserat plasticity problem for materials, possibly with…

We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…

In this paper we present a treatment of hypersingular integral equations, which have relevant applications in many problems of wave dynamics, elasticity and fluid mechanics with mixed boundary conditions. The main goal of the present work…