相关论文: A Unified Theory of Free Energy Functionals and Ap…
The expression of the free energy density of a classical crystalline system as a gradient expansion in terms of a set of order parameters is developed using classical density functional theory. The goal here is to extend and complete an…
Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partition functions, number distributions and Landau free energies…
The Ginzburg-Landau free energy functional for hard-spheres is constructed using the Fundamental Measure Theory approach to Density Functional Theory as a starting point. The functional is used to study the liquid-fcc solid planer interface…
We propose finite-volume schemes for the Cahn-Hilliard equation which unconditionally and discretely preserve the boundedness of the phase field and the dissipation of the free energy. Our numerical framework is applicable to a variety of…
We consider a Cahn-Hilliard equation which is the conserved gradient flow of a nonlocal total free energy functional. This functional is characterized by a Helmholtz free energy density, which can be of logarithmic type. Moreover, the…
A variety of methods are developed for characterising the free energy landscapes of continuum, Landau-type free energy models. Using morphologies of lipid vesicles and a multistable liquid crystal device as examples, I show that the methods…
In this paper a generalization of the Cahn-Hilliard theory of binary liquids is presented for multi-component incompressible liquid mixtures. First, a thermodynamically consistent convection-diffusion type dynamics is derived on the basis…
The new approach to the microscopic description of the phase transitions starting from the only first principles was developed on an example of the transition normal metal-superconductor. This means mathematically, that the free energy is…
To understand the range of close-to-classical critical behavior seen in various electrolytes, generalized Debye-Hueckel theories (that yield density correlation functions) are applied to the restricted primitive model of equisized hard…
A general formulation of the equilibrium state of a many-electron system in terms of a (mixed-state, ensemble) density matrix operator in the Fock space, based on the maximum entropy principle, is introduced. Various characteristic…
A quark-magnetic Ginzburg-Landau (qHGL) gradient expansion of the free energy of two-flavor inhomogeneous quark matter in a magnetic field $H$ is derived analytically. It can be applied away from the Lifshitz point, generalizing standard…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
Recently, we have derived an effective Cahn-Hilliard equation for the phase separation dynamics of active Brownian particles by performing a weakly non-linear analysis of the effective hydrodynamic equations for density and polarization…
Scaling expressions for the free energy are derived, using the Luttinger-Ward (LW) functional approach in the Eliashberg framework, for two different models of quantum critical point (QCP). First, we consider the spin-density-wave (SDW)…
This thesis report deals with the 1D Hubbard model and the quantum objects that diagonalize the normal ordered Hubbard hamiltonian, among those the so called PseudoFermions (PFs). These PFs have no residual energy interactions, are eta-spin…
We investigate relations between spatial properties of the free energy and the radius of Gaussian curvature of the underlying curved lattice geometries. For this purpose we derive recurrence relations for the analysis of the free energy…
We propose a new class of phase field models coupled to viscoelasticity with large deformations, obtained from a diffuse interface mixture model composed by a phase with elastic properties and a liquid phase. The model is formulated in the…
In this paper, we analytically investigate multi-component Cahn-Hilliard and Allen-Cahn systems which are coupled with elasticity and uni-directional damage processes. The free energy of the system is of the form…
Free energies as a function of a selected set of collective variables are commonly computed in molecular simulation and of significant value in understanding and engineering molecular behavior. These free energy surfaces are most commonly…
Building on nonintrinsic Landau theory, we introduce continuum free-energy computing as a new computing paradigm in which problem instances are encoded in programmable free-energy functionals and solved by intrinsic relaxational dynamics.…