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Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

We investigate the energy loss characteristics of warm dense matter (WDM) and dense plasmas concentrating on the influence of electronic correlations. The basis for our analysis is a recently developed ab initio Quantum Monte-Carlo (QMC)…

Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However truncations are known to produce…

Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…

The classical two-dimensional one-component plasma is an exactly solvable model, at some special temperature, even when the one-body potential acting on the particles has a quadrupolar term. As a supplement to a recent work of Di Francesco,…

In materials science, the selection of structural descriptors for machine learning protocols strongly influences predictive performance and the degree of physical interpretability that can be achieved from the derived models. Although more…

Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…

Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

Direct correlation functions (DCFs), linked to the second functional derivative of the free energy with respect to the one-particle density, play a fundamental role in a statistical mechanics description of matter. This holds in particular…

Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability of MD relies on the force field (FF) used to describe…

Equilibrium molecular dynamics simulations are used to calculate the thermal conductivity of the one component plasma (OCP) via the Green-Kubo formalism over a broad range of Coulomb coupling strength, $0.1\le\Gamma\le180$. These…

We analyze the new equation of motion for the damped oscillator. It differs from the standard one by a damping term which is nonlocal in time and hence it gives rise to a system with memory. Both classical and quantum analysis is performed.…

We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…

Classical Molecular Dynamics simulations (MD) for a one-component weakly degenerate plasma are presented. Using an effective quantum pair potential (Kelbg potential), the dynamic structure factor and the dispersion of Langmuir waves are…

A diagrammatic kinetic theory of density fluctuations in simple dense liquids at long times, described in the preceding paper, is applied to a high density Lennard-Jones liquid to calculate various equilibrium time correlation functions.…

Plasmas in strong magnetic fields have been mainly studied in two distinct limiting cases--that of weak and strong nonideality with very different physical properties. While the former is well described by the familiar theory of Braginskii,…

Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…

We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…