相关论文: Beware of density dependent pair potentials

We reconsider the structure-based route to coarse graining in which the coarse-grained model is defined in such a way to reproduce some distributions functions of the original system as accurately as possible. We consider standard…

The excess free energy functional of classical density functional theory depends upon the type of fluid model, specifically on the choice of (pair) potential, is unknown in general, and is approximated reliably only in special cases. We…

We present a density functional scheme for calculating the pair density (PD) by means of the correlated wave function. This scheme is free from both of problems related to PD functional theory, i.e., (a) the need to constrain the…

Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…

We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…

Solutions of interacting linear polymers are mapped onto a system of ``soft'' spherical particles interacting via an effective pair potential. This coarse-graining reduces the individual monomer-level description to a problem involving only…

We systematically studied the validity and transferability of effective, coarse-grained, pair potentials in ultrasoft colloidal systems. We focused on amphiphilic dendrimers, macromolecules which can aggregate into clusters of overlapping…

Density-dependent potentials are frequently used in materials simulations due to their approximate description of many-body effects at minimal computational cost. However, in order to apply such models to multi-component systems, an…

Collective-density variables have proved to be a useful tool in the prediction and manipulation of how spatial patterns form in the classical many-body problem. Previous work has employed properties of collective-density variables along…

The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…

In this brief note, the configurational density of states of a system of particles interacting via power-law pair potentials is computed exactly. The result is consistent with a constant microcanonical heat capacity. The well-known form of…

Systems of particles interacting with "stealthy" pair potentials have been shown to possess infinitely degenerate disordered hyperuniform classical ground states with novel physical properties. Previous attempts to sample the infinitely…

We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…

This paper investigates two conjectures for calculating the density dependence of the density-scaling exponent of a single-component, pair-potential liquid with strong virial potential-energy correlations. The first conjecture gives an…

The correlated density appears in many physical systems ranging from dense interacting gases up to Fermi liquids which develop a coherent state at low temperatures, the superconductivity. One consequence of the correlated density is the…

We study a coarse-graining map arising from incomplete and imperfect addressing of particles in a multipartite quantum system. In its simplest form, corresponding to a two-qubit state, the resulting channel produces a convex mixture of the…

We describe a general simulation scheme for assessing the thermodynamic consequences of neglecting many-body effects in coarse-grained models of complex fluids. The method exploits the fact that the asymptote of a simple-to-measure…

There is a multiplicity of charge ordered, pairing-based or pair density wave theories of the cuprate pseudogap, albeit arising from different microscopic mechanisms. For mean field schemes (of which there are many) we demonstrate here that…

In quantum field theory the concept of a Lagrangian interaction density, expressed in terms of fields, is primary. Forces between two particles are regarded as arising primarily from the exchange of quanta of the bosonic fields. Thus, in…

Steady-state pair correlations between inelastic granular beads in a vertically shaken, quasi two-dimensional cell can be mapped onto the particle correlations in a truly two-dimensional reference fluid in thermodynamic equilibrium. Using…