Related papers: Improved Gaussian self-consistent method - Applica…
We advance a thermodynamically consistent model of self-gravitational accretion and differentiation in planets. The system is modeled in actual variables as a compressible thermoviscoelastic fluid in a fixed, sufficiently large domain. The…
Graphene, a two-dimensional material with tunable electronic properties, holds significant importance in condensed matter physics and material science. In this study, we analyze the curvature of graphene's ground-state energy dispersion…
The robustness and accuracy of marginally resolved discontinuous Galerkin spectral element computations are evaluated for the standard formulation and a kinetic energy conserving split form on complex flow problems of physical and…
Polymer systems in slab geometries are studied on the basis of the recently presented Gaussian Ellipsoid Model [J. Chem. Phys. 114, 7655 (2001)].The potential of the confining walls has an exponential shape. For homogeneous systems in…
We present a new and general Monte Carlo iteration method for generalized ensembles. It consists of two elements: (1) a simple algorithm to distinguish between distributions arising from respectively equilibrium- and non-equilibrium…
Short polymer chains exhibit clear deviations from Gaussian end-to-end distance statistics, yet the molecular mechanism by which Gaussian behavior is recovered in long chains remains unestablished. Atomistic molecular dynamics simulations…
In this paper, we introduce novel discontinuous Galerkin (DG) schemes for the Cahn-Hilliard equation, which arises in many applications. The method is designed by integrating the mixed DG method for the spatial discretization with the…
We present a new program implementation of the gaussian process regression adaptive density-guided approach [J. Chem. Phys. 153 (2020) 064105] in the MidasCpp program. A number of technical and methodological improvements made allowed us to…
We perform a detailed comparison of results of the Gamow Shell Model (GSM) and the Gaussian Expansion Method (GEM) supplemented by the complex scaling (CS) method for the same translationally-invariant cluster-orbital shell model (COSM)…
We introduce the model of inelastic hard spheres with random restitution coefficient $\alpha$, in order to account for the fact that, in a vertically shaken granular system interacting elastically with the vibrating boundary, the energy…
Gaussian process (GP) regression is a non-parametric, Bayesian framework to approximate complex models. Standard GP regression can lead to an unbounded model in which some points can take infeasible values. We introduce a new GP method that…
It is shown how the well-known formula for the gravitational energy of self-gravitating regular polytropes of finite mass can be obtained in an elementary way by using Gauss's divergence theorem and the Chandrasekhar virial tensor, without…
The response of polar solvents to ions and polar molecules dictates many fundamental molecular processes. To understand such electrostatically-driven solvation processes, one ideally would probe the dielectric response of a solvent to an…
In this work, we employ the Bayesian inference framework to solve the problem of estimating the solution and particularly, its derivatives, which satisfy a known differential equation, from the given noisy and scarce observations of the…
The properties of black-hole and neutron-star binaries are extracted from gravitational-wave signals using Bayesian inference. This involves evaluating a multi-dimensional posterior probability function with stochastic sampling. The…
We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and…
In a distributed sensor fusion architecture, using standard Kalman filter (naive fusion) can lead to degraded results as track correlations are ignored and conservative fusion strategies are employed as a sub-optimal alternative to the…
A Continuous Galerkin method-based approach is presented to compute the seismic normal modes of rotating planets. Special care is taken to separate out the essential spectrum in the presence of a fluid outer core using a polynomial…
We develop a simple recursive approach to treat reversible condensation polymerization with cyclization. Based upon a minimum set of balance equations, the law of mass action, Gaussian chain statistics, and the assumption of independent…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…