Related papers: Density-based one-dimensional model potentials for…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
We investigate the stabilization of a hydrogen atom in circularly polarized laser fields. We use a time-dependent, fully three dimensional approach to study the quantum dynamics of the hydrogen atom subject to high intensity, short…
In molecular simulations, neural network force fields aim at achieving \emph{ab initio} accuracy with reduced computational cost. This work introduces enhancements to the Deep Potential network architecture, integrating a message-passing…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
We present efficient and reliable molecular dynamics simulations of the photodissociation of dichloromethane followed by Coulomb explosion. These simulations are performed by calculating trajectories on accurate potential energy surfaces of…
The position and momentum probability densities of a multidimensional quantum system are fully characterized by means of the radial expectation values $\langle r^\alpha \rangle$ and $\left\langle p^\alpha \right\rangle$, respectively. These…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Observation of internal quantum dynamics relies on correlations between the system being observed and the measurement apparatus. We propose using the center-of-mass (c.m.) degrees of freedom of atoms and molecules as a "built-in" monitoring…
The recently published DeePMD model (https://github.com/deepmodeling/deepmd-kit), based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first principle molecular…
Easy physics-inspired approximations of the total and binding energies for the ${\rm H}$ atom and for the molecular ions $${\rm H}_2^{(+)} ({\rm ppe}), {\rm H}_3^{(2+)} ({\rm pppe}), ({\rm HeH})^{++} (\al {\rm p e}), {\rm He}_2^{(3+)} (\al…
Three-dimensional (3D) particle-in-cell (PIC) simulations are used to investigate the interaction of ultrahigh intensity lasers ($> 10^{20}$ W/cm$^{-2}$) with matter at overcritical densities. Intense laser pulses are shown to penetrate up…
The 1+1D O(3) non-linear {\sigma}-model is a model system for future quantum lattice simulations of other asymptotically-free theories, such as non-Abelian gauge theories. We find that utilizing dimensional reduction can make efficient use…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
With 78.7 days of observations for PG 0112+104, a pulsating DB star, from Campaign 8 of $Kepler$ 2 mission, Hermes et al. made a detailed mode identification. A reliable mode identification, with 5 $l$ = 1 modes, 3 $l$ = 2 modes, and 3 $l$…
We scrutinize the behaviour of hydrogen atom's eigenvalues in a quantum plasma as it interacts with electric field directed along $\theta=\pi$ and exposed to linearly polarized intense laser field radiation. Using the Kramers-Henneberger…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Ultracold dipolar atoms and molecules provide a flexible quantum simulation platform for studying strongly interacting many-body systems. Determining microscopic Hamiltonian parameters of the simulator is crucial for it to be useful. We…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…