Related papers: Free-Energy Functional Method for Inverse Problem …
We consider a non-interacting gas under the inverted harmonic potential and present infinitely degenerate non-stationary orthogonal states. We discuss that it has an infinite entropy at the absolute zero temperature. We show that…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
The limit free energy of spin-glass models with convex interactions can be represented as a variational problem involving an explicit functional. Models with non-convex interactions are much less well-understood, and simple variational…
Soft porous crystals are flexible metal-organic frameworks that respond to physical stimuli such as temperature, pressure, and gas adsorption by large changes in their structure and unit cell volume. While they have attracted a lot of…
We study the Potts spin glass model, which generalizes the Sherrington-Kirkpatrick model to the case when spins take more than two values but their interactions are counted only if the spins are equal. We obtain the analogue of the Parisi…
We consider PDE eigenvalue problems as they occur in two-dimensional photonic crystal modeling. If the permittivity of the material is frequency-dependent, then the eigenvalue problem becomes nonlinear. In the lossless case, linearization…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We present the development of the idea to use dynamics in the space of contact maps as a computational approach to the protein folding problem. We first introduce two important technical ingredients, the reconstruction of a three…
We propose a new approach, "structure integration", enabling direct evaluation of configurational free energy for large systems. The present approach is based on the statistical information of lattice. Through first-principles-based…
Self-assembling novel ordered structures with nanoparticles has recently received much attention. Here we use computer simulations to study a two-dimensional model system characterized by a simple isotropic interaction that could be…
In this paper we study multi-matrix models whose potentials are perturbations of the quadratic potential associated with independent GUE random matrices. More precisely, we compute the free energy and the expectation of the trace of…
Theories of phase change and self-assembly often invoke the idea of a `quasiequilibrium', a regime in which the nonequilibrium association of building blocks results nonetheless in a structure whose properties are determined solely by an…
The Lifshitz theory of the van der Waals force is extended for the case of an atom (molecule) interacting with a plane surface of an uniaxial crystal or with a long solid cylinder or cylindrical shell made of isotropic material or uniaxial…
A manifestly gauge-invariant hamiltonian formulation of classical electrodynamics has been shown to be relativistic invariant by the construction of the adequate generators of the Poincare Lie algebra [Physica, 76, No. 3, 421-444 (1974)].…
Having in mind that physical systems have different levels of structure we develop the concept of external, internal and total improper Lorentz transformation (space inversion and time reversal). A particle obtained from the ordinary one by…
Although eigenspectra of one dimensional shape invariant potentials with unbroken supersymmetry are easily obtained, this procedure is not applicable when the parameters in these potentials correspond to broken supersymmetry, since there is…
We present new method for studying the equilibrium properties of interacting fluids in an arbitrary external filed. The method is valid in any dimension and it yields an exact results in one dimension. Using this approach, we derive a…
We propose a one-dimensional, nonconvex elastic constitutive model with higher gradients that can predict spontaneous fracture at a critical load via a bifurcation analysis. It overcomes the problem of discontinuous deformations without…
Self-assembly in the laboratory can now yield `information-rich' nanostructures in which each component is of a distinct type and has a defined spatial position. Ensuring the thermodynamic stability of such structures requires…