Related papers: Direct Boltzmann inversion method from particle co…
Bayesian inference can be embedded into an appropriately defined dynamics in the space of probability measures. In this paper, we take Brownian motion and its associated Fokker--Planck equation as a starting point for such embeddings and…
Two-body interactions of elementary particles are useful in particle and nuclear physics to describe qualitatively and quantitatively few- and many-body systems. We are extending for this purpose the quantum inversion approach for systems…
We present a promising coarse-graining strategy for linking micro- and mesoscales of soft matter systems. The approach is based on effective pairwise interaction potentials obtained from detailed atomistic molecular dynamics (MD)…
A purely numerical method, Direct ComputationMethod is applied to evaluate Feynman integrals. This method is based on the combination of an efficient numerical integration and an efficient extrapolation. In addition, high-precision…
In this work we define single-particle potentials for a positron and a positronium atom interacting with light atoms (H, He, Li and Be) by inverting a single-particle Schr\"odinger equation. For this purpose, we use accurate energies and…
We derive and describe a very accurate variational scheme for the ground state of the system of a few ultra-cold bosons confined in one-dimensional traps of arbitrary shapes. It is based on assumption that all inter-particle correlations…
The electrostatic potential in the neighborhood of a biomolecule can be computed thanks to the non-linear divergence-form elliptic Poisson-Boltzmann PDE. Dedicated Monte-Carlo methods have been developed to solve its linearized version (see…
We outline a machine learning strategy for determining the effective interaction in the condensed phases of matter using scattering. Via a case study of colloidal suspensions, we showed that the effective potential can be probabilistically…
The simulation of geometrically resolved rigid particles in a fluid relies on coupling algorithms to transfer momentum both ways between the particles and the fluid. In this article, the fluid flow is modeled with a parallel Lattice…
We investigate the potential of a quantum Boltzmann equation without momentum conservation for description of strongly correlated electron systems out of equilibrium. In a spirit similar to dynamical mean field theory (DMFT), the momentum…
We study a linearly transformed particle method for the aggregation equation with smooth or singular interaction forces. For the smooth interaction forces, we provide convergence estimates in $L^1$ and $L^\infty$ norms depending on the…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
The Boltzmann equation is a powerful theoretical tool for modeling the collective dynamics of quantum many-body systems subject to external perturbations. Analysis of the equation gives access to linear response properties including…
The system-level dynamics of multivalent biomolecular interactions can be simulated using a rule-based kinetic Monte Carlo method in which a rejection sampling strategy is used to generate reaction events. This method becomes inefficient…
The symmetrization postulate in quantum mechanics is formally reflected in the appearance of an exchange phase ruling the symmetry of identical particle global states under particle swapping. Many indirect measurements of this fundamental…
We consider a discrete particle system of two species coupled through nonlocal interactions driven by the one-dimensional Newtonian potential, with repulsive self-interaction and attractive cross-interaction. After providing a suitable…
We propose a Hermite spectral method for the spatially inhomogeneous Boltzmann equation. For the inverse-power-law model, we generalize an approximate quadratic collision operator defined in the normalized and dimensionless setting to an…
Electrostatic correlations and fluctuations in ionic systems can be described within an extended Poisson-Boltzmann theory using a Gaussian variational form. The resulting equations are challenging to solve because they require the solution…
A simple "trick" is proposed, which allows to perform exactly the site-averaging procedure required when developing integral equation theories of interaction site models of macromolecular fluids. It shows that no approximation is involved…
A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach groups of monomers are mapped onto a single pseudoatom (a blob) and the…