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We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
Phase-field model is a powerful mathematical tool to study the dynamics of interface and morphology changes in fluid mechanics and material sciences. However, numerically solving a phase field model for a real problem is a challenge task…
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…
This study examines the impact of solar modulation on the antiproton excess observed by AMS-02, which may indicate dark matter (DM) annihilation. We analyze three solar modulation models: the force-field approximation (FFA), a time-,…
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
We present a linear, second order fully discrete numerical scheme on a staggered grid for a thermodynamically consistent hydrodynamic phase field model of binary compressible fluid flow mixtures derived from the generalized Onsager…
In this work, we present a comprehensive numerical framework that couples numerical solutions of Maxwell's equations using the Finite-Difference Time-Domain (FDTD) approach, Molecular Dynamics (MD), and the Two-Temperature Model (TTM) to…
In this work, we study the extended viscous dark energy models in the context of matter perturbations. To do this, we assume an alternative interpretation of the flat Friedmann-Lema\^itre-Robertson-Walker Universe, through the nonadditive…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…
We integrate $\Lambda_{\rm s}$CDM, a promising scenario for alleviating cosmological tensions, into VCDM, a type-II minimally modified gravity. This promotes the scenario to a fully predictive model (dubbed $\Lambda_{\rm s}$VCDM) that…
Conventional molecular dynamics (MD) simulation approaches, such as $\textit{ab initio}$ MD (AIMD) and empirical force field MD (EFFMD), face significant trade-offs between physical accuracy and computational efficiency. This work presents…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
A spatial second-order scheme for the nonlinear radiative transfer equations is introduced in this paper. The discretization scheme is based on the filtered spherical harmonics ($FP_N$) method for the angular variable and the unified gas…
Conformal totally symmetric arbitrary spin currents and shadow fields in flat space-time of dimension greater than or equal to four are studied. Gauge invariant formulation for such currents and shadow fields is developed. Gauge symmetries…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…