Related papers: Free-Energy Functional Method for Inverse Problem …
We propose a general framework for solving inverse self-assembly problems, i.e. designing interactions between elementary units such that they assemble spontaneously into a predetermined structure. Our approach uses patchy particles as…
Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is…
This work addresses the question of whether it is possible to define simple pair-wise interaction terms to approximate free energies of proteins or polymers. Rather than ask how reliable a potential of mean force is, one can ask how…
A variational approach is employed to find stationary solutions to a free boundary problem modeling an idealized electrostatically actuated MEMS device made of an elastic plate coated with a thin dielectric film and suspended above a rigid…
Porous mesophases, where well-defined particle-depleted 'void' spaces are present within a particle-rich background fluid, can be self-assembled from colloidal particles interacting via isotropic pair interactions with competing attractions…
Free energy of crystal phases is commonly evaluated by thermodynamic integration (TDI) along a reversible path that involves an external potential. A persistent problem in this method is that a significant hysteresis is observed due to…
A multiple-image method is developed to accurately calculate the electrostatic interaction between neutral dielectric particles and a uniformly charged dielectric substrate. The difference in dielectric constants between the particle and…
The equilibrium properties of particles adsorption is investigated theoretically. The model relies on a free energy formulation which allows to generalize the Maxwell-Boltzmann description to solutions for which the bulk volume fraction of…
A self-contained method of obtaining effective theories resulting from the spontaneous breakdown of conformal invariance is developed. It allows to demonstrate that the Nambu-Goldstone fields for special conformal transformations always…
One may impose to a system with spontaneous broken symmetry, boundary conditions which correspond to different pure states at two ends of a sample. For a discrete Ising-like broken symmetry, boundary conditions with opposite spins in two…
In living cells, proteins self-assemble into large functional structures based on specific interactions between molecularly complex patches. Due to this complexity, protein self-assembly results from a competition between a large number of…
A recently proposed extension of the interaction flow method is applied to exemplary cases of selected physical and methodical parameters for the two-dimensional Hubbard model away from half-filling and perfect nesting. In this scheme, the…
Time-dependent density functional theory, proposed recently in the context of atomic diffusion and non-equilibrium processes in solids, is tested against Monte Carlo simulation. In order to assess the basic approximation of that theory, the…
We conjecture the inversion relations for thermalized solvable interaction round the face (IRF) two dimensional lattice models. We base ourselves on an ansatz for the Baxterization described by the author in the 90's. We solve these…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
We study the inverse problem of tuning interaction parameters between charged colloidal particles interacting with a hard-core repulsive Yukawa potential, so that they assemble into specified crystal structures. Here, we target the…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
The interfacial free energy between a crystal and a fluid, {\gamma} cf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring {\gamma} cf experimentally, computer…
Within the framework of macroscopic quantum electrodynamics, the resonant van der Waals potential experienced by an excited two-level atom near a planar magneto-electric two-layer system consisting of a slab of left-handed material and a…
In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting free energy as a classical, fluid density functional yields…