相关论文: Beyond Born-Mayer: Improved models for short-range…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
Advances in ultra-intense laser technology are enabling, for the first time, relativistic intensities at mid-infrared (mid-IR) wavelengths. Anticipating further experimental research in this domain, we present high-resolution two…
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions or local transport properties from molecular simulations, we show that the variance can be…
Molecular dynamics simulations and integral equation calculations of a simple equimolar mixture of diatomic molecules and monomers interacting via attractive and repulsive short-range potentials show the existence of pattern formation…
Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) potential - and electrostatic interactions - described by a…
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev. Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using a DFT+U correction based on the Hubbard model. This combined…
The Bethe-Peierls asymptotic approach which models pairwise short-range forces by contact conditions is introduced in arbitrary representation for spatial dimensions less than or equal to 3. The formalism is applied in various situations…
The present work proposes a self-consistent reduced-order NLTE kinetic model for radiating plasmas such as are found in the outer layers of stellar atmospheres. Starting from the most up-to-date set of ab-initio and experimental data, the…
We propose a simplified version of local molecular field (LMF) theory to treat Coulomb interactions in simulations of ionic fluids. LMF theory relies on splitting the Coulomb potential into a short-ranged part that combines with other…
More than 80 years ago, Born-Infeld electrodynamics was proposed in order to remove the point charge singularity in Maxwell electrodynamics. In this work, after a brief introduction to Lagrangian formulation of Abelian Born-Infeld model in…
Studying time-dependent behavior in lasers is analytically difficult due to the saturating non-linearity inherent in the Maxwell-Bloch equations and numerically demanding because of the computational resources needed to discretize both time…
Central idea: To obtain the interaction potential using the inverse scattering method, we have employed the Physics-Informed Machine Learning (PIML) approach. In this framework, the machine learning algorithm is guided by the underlying…
The effects of mid-range repulsion in Lattice Boltzmann models on the coalescence/breakup behaviour of single-component, non-ideal fluids are investigated. It is found that mid-range repulsive interactions allow the formation of spray-like,…
We study NaCl ion-pair dissociation in a dilute aqueous solution using computer simulations both for the full system with long range Coulomb interactions and for a well chosen reference system with short range intermolecular interactions.…
A model for ionic solutions with an attractive short-range pair interaction between the ions is presented. The short-range interaction is accounted for by adding a quadratic non-local term to the Poisson-Boltzmann free energy. The model is…
We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…
Relativistic electrons generated by the interaction of petawatt-class short laser pulses with solid targets can be used to generate bright X-rays via bremsstrahlung. The efficiency of laser energy transfer into these electrons depends on…
In this paper we present the full theoretical model of a modified Ives-Stillwell experiment where counter propagating lasers are used to form a narrow interference fringe when the lasers form a double resnonance. This narrow resoannce can…
A new approach for the calculation of collisional inverse bremsstrahlung absorption of laser light in dense plasmas is presented. Quantum statistical formalism used allows avoiding {\em ad hoc} cutoffs that were necessary in classical…
The relativistic local density approximation (LDA) for the Coulomb exchange functional in nuclear systems is presented. This approximation is composed of the well-known Slater approximation in the non-relativistic scheme and the corrections…