Related papers: Equations of state for simple liquids from the Gau…
A statistical thermodynamic development is given of a new implicit solvent model that avoids the traditional system size limitations of computer simulation of macromolecular solutions with periodic boundary conditions. This implicit solvent…
Numerical stochastic integration is a powerful tool for the investigation of quantum dynamics in interacting many body systems. As with all numerical integration of differential equations, the initial conditions of the system being…
In this paper, the problem of state estimation, in the context of both filtering and smoothing, for nonlinear state-space models is considered. Due to the nonlinear nature of the models, the state estimation problem is generally intractable…
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we present a new scheme formulated in terms of a global…
The piecewise parabolic method and related schemes are widely used to model stellar flows. Several different methods for extending the validity of these methods to a general equation of state have been proposed over time, but direct…
We present exact, analytic and simple solutions of relativistic perfect fluid hydrodynamics. The solutions allow us to calculate the rapidity distribution of the particles produced at the freeze-out, and fit them to the measured rapidity…
Equations of State (EoS) for fluids have been a staple of engineering design and practice for over a century. Available EoS are based on the fitting of a closed-form analytical expression to suitable experimental data. The underlying…
The equation of state for dense fluids has been derived within the framework of the Sutherland and Katz potential models. The equation quantitatively agrees with experimental data on the isothermal compression of water under extrapolation…
This paper introduces a structural equation formulation that gives rise to a new family of quasi-periodic Gaussian processes, useful to process a broad class of natural and physiological signals. The proposed formulation simplifies…
Quantum fluid (or hydrodynamic) models provide an attractive alternative for the modeling and simulation of the electron dynamics in nano-scale objects. Compared to more standard approaches, such as density functional theory or phase-space…
We present a numerical method for solving the separability problem of Gaussian quantum states in continuous-variable quantum systems. We show that the separability problem can be cast as an equivalent problem of determining the feasibility…
Gaussian mixtures are a powerful and widely used tool to model non-Gaussian estimation problems. They are able to describe measurement errors that follow arbitrary distributions and can represent ambiguity in assignment tasks like point set…
A new Lagrangian particle method for solving Euler equations for compressible inviscid fluid or gas flows is proposed. Similar to smoothed particle hydrodynamics (SPH), the method represents fluid cells with Lagrangian particles and is…
A new method is proposed to numerically extract the diffusivity of a (typically nonlinear) diffusion equation from underlying stochastic particle systems. The proposed strategy requires the system to be in local equilibrium and have…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
We consider delay differential equations with a polynomially distributed delay. We derive an equivalent system of delay differential equations, which includes just two discrete delays. The stability of the equivalent system and its…
The existence of global solutions for a system of differential equations is proved, and some of their properties are described. The system involves a kinetic equation for quantum particles. It is a simplified version of a mathematical…
We describe a new computational method for the numerically stable particle-based simulation of open-boundary flows, including volume conserving chemical reactions. The novel method is validated for the case of heterogeneous catalysis…
We study the capacity of entanglement as an alternative to entanglement entropies in estimating the degree of entanglement of quantum bipartite systems over fermionic Gaussian states. In particular, we derive the exact and asymptotic…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…