Related papers: Nano-particle Transition Matrix code implementatio…
Light scattering detection in the near field, a rapidly expanding family of scattering techniques, has recently proved to be an appropriate procedure for performing dynamic measurements. Here we report an innovative algorithm, based on the…
Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…
We present a novel method for including the impact of massive neutrinos in cold dark matter N-body simulations. Our approach is compatible with widely employed Newtonian N-body codes and relies on only three simple modifications. First, we…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
In this paper we analyse the efficiency, precision, and accuracy of computing elastic nucleon-nucleon (NN) scattering amplitudes with the wave-packet continuum discretisation method (WPCD). This method provides approximate scattering…
Shock-physics numerical codes are essential tools for describing the short but extreme fragmentation stage of the hypervelocity impact process on asteroids. However, accurately representing complex interior structures, surfaces, and contact…
Polymer translocation is a promising strategy for the next-generation DNA sequencing technologies. The use of biological and synthetic nano-pores, however, still suffers from serious drawbacks. In particular, the width of the membrane layer…
Background: Path integrals are a powerful tool for solving problems in quantum theory that are not amenable to a treatment by perturbation theory. Most path integral computations require an analytic continuation to imaginary time. While…
Monte Carlo methods are widely used in particle physics to integrate and sample probability distributions (differential cross sections or decay rates) on multi-dimensional phase spaces. We present a Neural Network (NN) algorithm optimized…
We study the coherence in time and space of electromagnetic fields propagated through complex media. Whether for localization, imaging or telecommunication, the development of dedicated numerical techniques is generally based on the…
Study of scattering process in the nonlocal interaction framework leads to an integro-differential equation. The purpose of the present work is to develop an efficient approach to solve this integro-differential equation with high degree of…
We consider the three-dimensional time-harmonic electromagnetic (EM) wave scattering transmission problem involving heterogeneous scatterers. The fields are approximated using the local multiple traces formulation (MTF), originally…
In this master thesis, a new approximation scheme to non-relativistic potential scattering is developed and discussed. The starting points are two exact path integral representations of the T-matrix, which permit the application of the…
The elastic neutron-${}^3\mathrm{H}$ scattering at intermediate energies is studied using rigorous integral equations solved in the momentum-space partial-wave basis. The four-particle transition operators are expanded into…
We present a novel numerical implementation of radiative transfer in the cosmological smoothed particle hydrodynamics (SPH) simulation code {\small GADGET}. It is based on a fast, robust and photon-conserving integration scheme where the…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
Context. The magnetic field in the solar atmosphere continually reconnects and accelerates charged particles to high energies. Simulations of the atmosphere in three dimensions that include the effects of accelerated particles can aid our…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…