相关论文: Algebraic perturbation theory for dense liquids wi…
The first well founded perturbation theory for classical solid systems is presented. Theoretical approaches to thermodynamic and structural properties of the hard-sphere solid provide us with the reference system. The traditional…
In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
We analyze the optical resonances of a dielectric sphere whose surface has been slightly deformed in an arbitrary way. Setting up a perturbation series up to second order, we derive both the frequency shifts and modified linewidths. Our…
A model for the radial distribution function $g(r)$ of a square-well fluid of variable width previously proposed [S. B. Yuste and A. Santos, J. Chem. Phys. {\bf 101}, 2355 (1994)] is revisited and simplified. The model provides an explicit…
An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution…
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid water in which the intermolecular interactions vanish…
The theoretical description of the thermodynamics of water is challenged by the structural transition towards tetrahedral symmetry at ambient conditions. As perturbation theories typically assume a spherically symmetric reference fluid,…
We make progress towards an analytical understanding of the regime of validity of perturbation theory for large scale structures and the nature of some non-perturbative corrections. We restrict ourselves to 1D gravitational collapse, for…
Singular perturbation theory plays a central role in the approximate solution of nonlinear differential equations. However, applying these methods is a subtle art owing to the lack of globally applicable algorithms. Inspired by the fact…
Stellar streams retain a memory of their gravitational interactions with small-scale perturbations. While perturbative models for streams have been formulated in action-angle coordinates, a direct transformation to these coordinates is only…
In this work we develop a new classical perturbation theory for water which incorporates the transition to tetrahedral symmetry in both the dispersion and hydrogen bonding contributions to the free energy. This transition is calculated…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
A non-perturbative method which can go beyond the weak coupling perturbation theory is introduced. Essential idea is to formulate a set of exact differential equations as a function of the coupling strength $g$. Unlike other resummation in…
We study whether fine discretization (i.e., terracing) of continuous pair interactions, when used in combination with first-order mean-spherical approximation theory, can lead to a simple and general analytical strategy for predicting the…
By molecular dynamic simulations we study a system of particles interacting through a continuous isotropic pairwise core-softened potential consisting of a repulsive shoulder and an attractive well. The model displays a phase diagram with…
An overview of some analytical approaches to the computation of the structural and thermodynamic properties of single component and multicomponent hard-sphere fluids is provided. For the structural properties, they yield a thermodynamically…
We extend a theory of first order hbar corrections to Gutzwiller's trace formula for systems with a smooth potential to systems with discrete symmetries and, as an example, apply the method to the two-dimensional hydrogen atom in a uniform…
We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
Many-body perturbation theory within the G$_0$W$_0$ approximation is used to determine molecular orbital level alignment at a liquid water/Pt(111) interface generated through $ab~ initio$ molecular dynamics. Molecular orbital energy levels…