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The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…
Understanding the many-body dynamics of isolated quantum systems is one of the central challenges in modern physics. To this end, the direct experimental realization of strongly correlated quantum systems allows one to gain insights into…
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as…
We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC studies beyond hydrogen and helium to elements with core…
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule's…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe the crystalline bulk. We develop two QM/MM hybrid methods for…
Theoretical investigations on electrorheological (ER) fluids usually rely on computer simulations. An initial approach for these studies would be the point-dipole (PD) approximation, which is known to err considerably when the particles…
We propose a boundary element method for the accurate solution of the cell-by-cell bidomain model of electrophysiology. The cell-by-cell model, also called Extracellular-Membrane-Intracellular (EMI) model, is a system of reaction-diffusion…
A multiple-relaxation-time discrete Boltzmann model (DBM) is proposed for multicomponent mixtures, where compressible, hydrodynamic, and thermodynamic nonequilibrium effects are taken into account. It allows the specific heat ratio and the…
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (continuous) conditions like temperature and concentration. On…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable components like geometry distortion, frozen interactions,…
The aim of this paper is twofold: the first is to formulate and validate a multi-scale discrete Boltzmann method (DBM) based on density functional kinetic theory for thermal multiphase flow systems, ranging from continuum to transition flow…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
The paper describes the coupling of the MercuryDPM discrete element method (DEM) code and the implementation of the kernel-independent fast multipole method (KIFMM). The combined simulation framework allows addressing the large class of…
In previous work [L. Blanchet and A. Le Tiec, Phys. Rev. D 78, 024031 (2008)], a model of dark matter and dark energy based on the concept of gravitational polarization was investigated. This model was shown to recover the concordance…
The long-standing resolution of the Abraham--Minkowski electromagnetic momentum controversy is predicated on a decomposition of the total momentum of a closed continuum electrodynamic system into separate field and matter components. Using…