Related papers: Multi-scale theory in the molecular simulation of …
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
To compare two Gaussian states of the Weyl-CCR algebra of a free scalar QFT we study three closely related perspectives: (i) quasi-equivalence of the GNS-representations, (ii) differences of the total energy (on some Cauchy surface), and…
Structure and thermodynamics in restricted primitive model electrolytes are examined using three recently developed versions of a linear form of the modified Poisson-Boltzmann equation. Analytical expressions for the osmotic coefficient and…
A full selfconsistent set of equations is deduced to describe the kinetics and dynamics of charged quasiparticles (electrons, holes etc.) with arbitrary dispersion law in crystalline solids subjected to time-varying deformations. The set…
We use a particle-based mesoscale model that incorporates chemical reactions at a coarse-grained level to study the response of materials that undergo volume-reducing chemical reactions under shockwave-loading conditions. We find that such…
Recent molecular dynamics simulations show that thermal gradients can induce electric fields in water that are comparable in magnitude to electric fields seen in ionic thin films and biomembranes. This surprising non-equilibrium phenomenon…
The Mean Spherical Approximation (MSA) is a commonly-used thermodynamic theory for computing the energetics of ions in the primitive model (i.e., charged hard-sphere ions in a background dielectric). For the excess chemical potential,…
The quantum many-electron problem is not just at the heart of condensed matter phenomena, but also essential for first-principles simulation of chemical phenomena. Strong correlation in chemical systems are prevalent and present a…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
The scaled particle theory is developed for the description of thermodynamical properties of a mixture of hard spheres and hard spherocylinders. Analytical expressions for free energy, pressure and chemical potentials are derived. From the…
We study the equation of state of a strongly interacting theory of relativistic bosons and chiral fermions in the vicinity and above the chiral phase transition temperature. Our model resembles presently used low-energy models of QCD in…
Coarse-grained (CG) modeling has gained significant attention in recent years due to its wide applicability in enhancing the spatiotemporal scales of molecular simulations. While CG simulations, often performed with Hamiltonian mechanics,…
We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles…
A quasi-particle theory for monatomic gases in equilibrium is formulated and evaluated to yield the exact virial contributions to the thermodynamic state functions in lowest order of the density. Van der Waals blocking has necessarily to be…
We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
This work presents a multidisciplinary mathematical model, as a set of coupled governing equations and auxiliary relations describing the fluid-flow, thermal, and electric fields of partially-ionized plasma with low magnetic Reynolds…
The complex behavior of confined fluids arising due to a competition between layering and local packing can be disentangled by considering quasi-confined liquids, where periodic boundary conditions along the confining direction restore…
Thermal models have proven to be an useful and simple tool used to make theoretical predictions and data analysis in relativistic and ultra-relativistic heavy ion collisions. A new version of these models is presented here, incorporating a…
In a recent work [Reible et al., Phys. Rev. Res. 5, 023156, 2023], it has been shown that the mean particle-particle interaction across an ideal surface that divides a system into two parts, can be employed to estimate the size dependence…