Related papers: Calculating particle pair potentials from fluid-st…
The inverse power method is a numerical algorithm to obtain the eigenvectors of a matrix. In this work, we develop an iteration algorithm, based on the inverse power method, to numerically solve the Schr\"odinger equation that couples an…
The LIT approach is reviewed both for inclusive and exclusive reactions. It is shown that the method reduces a continuum state problem to a bound-state-like problem, which then can be solved with typical bound-state techniques. The LIT…
We have performed a case study investigating a recently proposed scheme to obtain an effective pair potential for active Brownian particles [Farage et al., Phys. Rev. E 91, 042310 (2015)]. Applying this scheme to the Lennard-Jones…
The replica Ornstein-Zernike equations for an electrolyte adsorbed in a charged, disordered matrix were applied to a model, where both subsystems consisted of points carrying a single (positive or negative) charge. While the system as a…
We present a new method to calculate the total ion-ion interaction potential in terms of building blocks which we refer to as "single-particle interaction potentials". This allows also to compose the separate contributions from neutrons and…
Von Renesse and the author (Ann. Prob. '09) developed a second order calculus on the Wasserstein space P([0,1]) of probability measures on the unit interval. The basic objects of interest had been Dirichlet form, semigroup and continuous…
A second-order supersymmetric transformation is presented, for the two-channel Schr\"odinger equation with equal thresholds. It adds a Breit-Wigner term to the mixing parameter, without modifying the eigenphase shifts, and modifies the…
A series of novel filters for probabilistic inference that propose an alternative way of performing Bayesian updates, called particle flow filters, have been attracting recent interest. These filters provide approximate solutions to…
We investigate the structure of a binary mixture of particles interacting via purely repulsive (point) Yukawa pair potentials with a common inverse screening length $\lambda$. Using the hyper-netted chain closure to the Ornstein-Zernike…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…
We derive analytic formulas to reconstruct particle-averaged quantities from experimental results that suffer from the efficiency loss of particle measurements. These formulas are derived under the assumption that the probabilities of…
We introduce a novel eigenvalue algorithm for near-diagonal matrices inspired by Rayleigh-Schr\"odinger perturbation theory and termed Iterative Perturbative Theory (IPT). Contrary to standard eigenvalue algorithms, which are either…
We propose a field-theoretical approach based on the thermodynamic perturbation theory and within it derive a grand thermodynamic potential of the inhomogeneous ionic fluid as a functional of electrostatic potential for an arbitrary…
We are concerned with a mixture of Boltzmann and McKean-Vlasov type equations, this means (in probabilistic terms) equations with coefficients depending on the law of the solution itself,and driven by a Poisson point measure with the…
A volumetric lattice Boltzmann (LB) method is developed for the particle-resolved direct numerical simulation of thermal particulate flows with conjugate heat transfer. This method is devised as a single-domain approach by applying the…
In this work the path integral formulation for rigid rotors, proposed by M\"user and Berne [Phys. Rev. Lett. {\bf 77}, 2638 (1996)], is described in detail. It is shown how this formulation can be used to perform Monte Carlo simulations of…
We consider the problem of designing efficient particle filters for twisted Feynman--Kac models. Particle filters using twisted models can deliver low error approximations of statistical quantities and such twisting functions can be learnt…
We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods.…
Multiparticle symmetrization effects are contributions to the spectra of Bose-symmetrized states which are not the product of pairwise correlations. Usually they are neglected in particle interferometric calculations which aim at…
This paper presents a novel particle method to compute strongly coupled incompressible fluid and rigid bodies. The method adopts a velocity-based formulation and utilizes the linear complementarity problem for the incompressibility…