Related papers: A new approach for efficient simulation of Coulomb…
Aiming at the investigation of above-threshold ionization in super-strong laser fields with highly charged ions, we develop a Coulomb-corrected strong field approximation (SFA). The influence of the Coulomb potential of the atomic core on…
We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green functions techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids…
The lack of long-range electrostatics is a key limitation of modern machine learning interatomic potentials (MLIPs), hindering reliable applications to interfaces, charge-transfer reactions, polar and ionic materials, and biomolecules. In…
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…
The ground-state properties of superfluid nuclear systems with ^1S_0 pairing are studied within a local energy-density functional (LEDF) approach. A new form of the LEDF is proposed with a volume part which fits the Friedman- Pandharipande…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…
Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fraction of the computational cost. However, several challenges…
Near field cosmology is practiced by studying the Local Group (LG) and its neighbourhood. The present paper describes a framework for simulating the near field on the computer. Assuming the LCDM model as a prior and applying the Bayesian…
Trapped ions offer long internal state (spin) coherence times and strong inter-particle interactions mediated by the Coulomb force. This makes them interesting candidates for quantum simulation of coupled lattices. To this end it is…
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…
Machine Learning (ML) interatomic models and potentials have been widely employed in simulations of materials. Long-range interactions often dominate in some ionic systems whose dynamics behavior is significantly influenced. However, the…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
Using the specific model of a system of like charged ions confined between two planar like charged surfaces, we compare the predictions for the energy and density profile of four simulation methods available to treat the long range Coulomb…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
Condensed ionic systems are described in the framework of a combined approach that takes into account both long-range and short-range interactions. Short-range interaction is expressed in terms of mean potentials and long-range interaction…
Quasi-2D Coulomb systems are of fundamental importance and have attracted much attention in many areas nowadays. Their reduced symmetry gives rise to interesting collective behaviors, but also brings great challenges for particle-based…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
We develop a coarse-graining procedure for two-dimensional models of fluctuating loops by mapping them to interface models. The result is an effective field theory for the scaling limit of loop models, which is found to be a Liouville…