The Lagrange-mesh method is an approximate variational method taking the form of
equations on a grid thanks to the use of a Gauss-quadrature approximation. The variational …

Over a decade ago, nanotechnologists began research on applications of nanomaterials for
medicine. This research has revealed a wide range of different challenges, as well as many …

The stochastic variational method is applied to excitonic formations within semiconducting
transition metal dichalcogenides using a correlated Gaussian basis. The energy and …

In this paper we present algorithms for an efficient implementation of the Localized
Orthogonal Decomposition method (LOD). The LOD is a multiscale method for the numerical …

Limited efficiency of the conventional therapeutic options against a variety of diseases has
provoked nanotech-based research efforts to develop advanced materials and devices for …

The ground state solution of hydrogen molecule and ions are numerically obtained as an
application of our scheme to solve many-electron multi-center potential Schrödinger …

This reference text demonstrates how molecular dynamics can be used in practice to
achieve a precise understanding of structural properties for systems devoid of any order …

Electron transport in nanostructures is calculated and compared using a time-independent
and a time-dependent first-principles framework. The time-independent approach uses the …

The integrating factor and exponential time differencing methods are implemented and
tested for solving the time-dependent Kohn-Sham equations. Popular time propagation …

Coupled Maxwell and time-dependent orbital-free calculations are implemented and tested
to describe the interaction of electromagnetic waves and matter. The currents and induced …