Related papers: A new approach for efficient simulation of Coulomb…
The Time-dependent Hartree-Fock (TDHF) theory is applied to the study of heavy ion collisions at energies around the Coulomb barrier. The competition between fusion and nucleon transfer mechanisms is investigated. For intermediate mass…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
We develop a relativistic Coulomb-corrected strong field approximation (SFA) for the investigation of spin effects at above-threshold ionization in relativistically strong laser fields with highly charged hydrogen-like ions. The…
We discuss a new simple field theory approach of Coulomb systems. Using a description in terms of fields, we introduce in a new way the statistical degrees of freedom in relation with the quantum mechanics. We show on a series of examples…
High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission from a prolate spheroidal tip. The space charge limited current is several times lower than the current…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
Isolating neutral and charged particles from the environment is essential in precision experiments. For decades, this has been achieved by trapping ions with radio-frequency (rf) fields and neutral particles with optical fields. Recently,…
An effective field theory for clean electron systems is developed in analogy to the generalized nonlinear sigma-model for disordered interacting electrons. The physical goal is to separate the soft or massless electronic degrees of freedom…
In a novel approach employing implicit likelihood inference (ILI), also known as likelihood-free inference, we calibrate the parameters of cosmological hydrodynamic simulations against observations, which has previously been unfeasible due…
We investigate the interplay between electronic screening inside a metal and screening by a polar molecular solvent, focusing on their impact on the charge induced by an ion and the solvent structure at the interface. To that end, we…
Machine learning force fields (MLFFs) are gaining attention as an alternative to classical force fields (FFs) by using deep learning models trained on density functional theory (DFT) data to improve interatomic potential accuracy. In this…
In this paper we study a general theoretical framework which allows to approximate the real space Ewald sum by means of effective force shifted screened potentials, together with a self term. Using this strategy it is possible to generalize…
In this paper we propose and test the validity of simple and easy-to-implement algorithms within the immersed boundary framework geared towards large scale simulations involving thousands of deformable bodies in highly turbulent flows.…
The theoretical model of the short-range interacting Luttinger liquid predicts a power-law scaling of the density of states and the momentum distribution function around the Fermi surface, which can be readily tested through tunneling…
We analyze the combined effect of the long range Coulomb (LRC) interaction and of surface energy on first order density-driven phase transitions in the presence of a compensating rigid background. We study mixed states formed by regions of…
We provide solid evidence for the long-standing presumption that model Hamiltonians with short-range interactions faithfully reproduce the physics of the long-range Coulomb interaction in real materials. For this aim, we address a generic…
The paper describes the coupling of the MercuryDPM discrete element method (DEM) code and the implementation of the kernel-independent fast multipole method (KIFMM). The combined simulation framework allows addressing the large class of…
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…
The electrostatic interaction in ionic fluids is well-known to give rise to a characteristic phase behavior and structure. Sometimes its long range is proposed to single out the electrostatic potential over other interactions with shorter…