Related papers: Comparison of Numerical Approaches to the Time-Dep…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
In a recent paper, it has been shown the Schr\"{o}dinger equation for the three-dimensional harmonic oscillator can be simplified through the use of an isometric conformal transformation. Here, it is demonstrated that the same…
Accurate time-dependent quantum dynamics of Coulombic systems on grid-based representations remains computationally demanding due to the singularity of the Coulomb potential, which necessitates extremely fine spatial grids to mitigate…
We report benchmark results for one-dimensional (1D) atomic and molecular systems interacting via the Coulomb operator $|x|^{-1}$. Using various wavefunction-type approaches, such as Hartree-Fock theory, second- and third-order…
An efficient algorithm for time propagation of the time-dependent Kohn-Sham equations is presented. The algorithm is based on dividing the Hamiltonian into small time steps and assuming that it is constant over these steps. This allows for…
We investigate a single particle on a 3-dimensional, cubic lattice with a random on-site potential (3D Anderson model). We concretely address the question whether or not the dynamics of the particle is in full accord with the diffusion…
The hydrogen atom in two dimensions, described by a Schr\"odinger equation with a Chern-Simons potential, is numerically solved. Both its wave functions and eigenvalues were determined for small values of the principal quantum number $n$.…
Modeling correctly the transport of neutrinos is crucial in some astrophysical scenarios such as core-collapse supernovae and binary neutron star mergers. In this paper, we focus on the truncated-moment formalism, considering only the first…
In this work we propose an approach for implementing time-evolution of a quantum system using product formulas. The quantum algorithms we develop have provably better scaling (in terms of gate complexity and circuit depth) than a naive…
A propagation method for time-dependent Schr\"odinger equations with an explicitly time-dependent Hamiltonian is developed where time ordering is achieved iteratively. The explicit time-dependence of the time-dependent Schr\"odinger…
The diffraction of atoms and molecules through tiny, sub-nanometre holes in atomically thin membranes is a promising approach for advancing atom interferometry sensing and atomic holography. However, dispersion interactions, such as the…
In this study, we provide a novel wave packet propagation method that generalizes the Hagedorn approach by introducing alternative primitive basis sets that are better suited to describe different physical processes. More precisely, in our…
We study the energy spectra of small three-dimensional (3D) and two-dimensional (2D) semiconductor quantum dots through different theoretical approaches (single-site Hubbard and Hartree-Fock hamiltonians); in the smallest dots we also…
We propose and develop a general method of numerical calculation of the wave function time evolution in a quantum system which is described by Hamiltonian of an arbitrary dimensionality and with arbitrary interactions. For this, we obtain a…
Solving the reactive low-Mach Navier-Stokes equations with high-order adaptive methods in time is still a challenging problem, in particular due to the handling of the algebraic variables involved in the mass constraint. We focus on the…
Many large scale numerical simulations of astrophysical plasmas must also reproduce the hydrogen ionization and the resulting emission spectrum, in some cases quite accurately. We describe a compact model hydrogen atom that can be readily…
Long-range interactions play a central role in electron transport. At the same time, they present a challenge for direct computer simulations, since sufficiently large portions of the bath have to be included in the computation to…
Homogenization of a thin micro-structure yields effective jump conditions that incorporate the geometrical features of the scatterers. These jump conditions apply across a thin but nonzero thickness interface whose interior is disregarded.…
We propose and simulate a protocol to evolve a quantum particle forward in time such that its trajectory closely matches that of the particle's Newtonian counterpart. Using short bursts of Schr\"odinger time-evolution interleaved with…
The so-called Born-Huang ansatz is a fundamental tool in the context of ab-initio molecular dynamics, viz., it allows to effectively separate fast and slow degrees of freedom and thus treating electrons and nuclei at different mathematical…