相关论文: Equations of state for simple liquids from the Gau…
We present a method for approximating the many-body density of states of a system of quantum identical particles, with a reduction of the computational cost by a combinatorial factor compared to the full calculation. This is carried out by…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…
We investigate the steady state properties of an active fluid modeled as an assembly of soft repulsive spheres subjected to Gaussian colored noise. Such a noise captures one of the salient aspects of active particles, namely the persistence…
We propose a phenomenological approach to quantum liquids of particles obeying generalized statistics of a fermionic type, in the spirit of the Landau Fermi liquid theory. The approach is developed for fractional exclusion statistics. We…
An open question in the field of non-equilibrium statistical physics is whether there exists a unique way through which non-equilibrium systems equilibrate irrespective of how far they are away from equilibrium. To answer this question we…
We present a novel approach to kinetic theory modeling enabling the simulation of a generic, real gas presented by its corresponding equation of state. The model is based on mass, momentum and energy conservation, and unlike the lattice…
The basic notions of statistical mechanics (microstates, multiplicities) are quite simple, but understanding how the second law arises from these ideas requires working with cumbersomely large numbers. To avoid getting bogged down in…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
Despite its numerical challenges, finite element method is used to compute viscous fluid flow. A consensus on the cause of numerical problems has been reached; however, general algorithms---allowing a robust and accurate simulation for any…
Liquid-gas phase transition in statistical mechanics is a long-standing dilemma not yet well explained. In this paper we propose a novel approach to this dilemma, by: 1). Putting forth a new space homogeneity assumption. 2). Giving a new…
The use of high-power industrial equipment, such as large-scale mixing equipment or a hydrocyclone for separation of particles in liquid suspension, demands careful monitoring to ensure correct operation. The fundamental task of…
Using a recently developed technique to estimate the equilibrium free energy of glassy materials, we explore if equilibrium simulation methods can be used to estimate the solubility of amorphous solids. As an illustration, we compute the…
A method of calculating a new class of symmetries is presented for partial differential equations. The method give a new dynamical solution for an isothermal and cylindrically symmetric hydrodynamics equations under self-gravity. The…
We propose a new representation for several quantum master equations in so-called quasithermodynamic form. This representation (when it exists) let one to write down dynamical equations both for diagonal and non-diagonal elements of density…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
We use molecular dynamics simulations to compute the Lyapunov spectra of many-particle systems resembling simple fluids in thermal equilibrium and in non-equilibrium stationary states. Here we review some of the most interesting results and…
We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…
The thesis focuses on the prediction of solvation thermodynamics using integral equation theories. Our main goal is to improve the approach using a rational correction. We achieve it by extending recently introduced pressure correction, and…
There are two usual computational methods for linear (waves and instabilities) problem: eigenvalue (dispersion relation) solver and initial value solver. In fact, we can introduce an idea of the combination of them, i.e., we keep time…