Overcomplete Free Energy Functional for D = 1 Particle Systems with Next Neighbor Interactions

We deduce an overcomplete free energy functional for D=1 particle systems with next neighbor interactions, where the set of redundant variables are the local block densities _i of i interacting particles. The idea is to analyze the decomposition of a given pure system into blocks of i interacting particles by means of a mapping onto a hard rod mixture. This mapping uses the local activity of component i of the mixture to control the local association of i particles of the pure system. Thus it identifies the local particle density of component i of the mixture with the local block density _i of the given system. Consequently, our overcomplete free energy functional takes on the hard rod mixture form with the set of block densities _i representing the sequence of partition functions of the local aggregates of particle numbers i. The system of equations for the local particle density of the original system is closed via a subsidiary condition for the block densities in terms of . Analoguous to the uniform isothermal-isobaric technique, all our results are expressible in terms of effective pressures. We illustrate the theory with two standard examples, the adhesive interaction and the square-well potential. For the uniform case, our proof of such an overcomplete format is based on the exponential boundedness of the number of partitions of a positive integer (Hardy-Ramanujan formula) and on Varadhan's theorem on the asymptotics of a class of integrals.     

Energy Fluctuations Shape Free Energy of Nonspecific Biomolecular Interactions

Understanding design principles of biomolecular recognition is a key question of molecular biology. Yet the enormous complexity and diversity of biological molecules hamper the efforts to gain a predictive ability for the free energy of protein-protein, protein-DNA, and protein-RNA binding. Here, using a variant of the Derrida model, we predict that for a large class of biomolecular interactions, it is possible to accurately estimate the relative free energy of binding based on the fluctuation properties of their energy spectra, even if a finite number of the energy levels is known. We show that the free energy of the system possessing a wider binding energy spectrum is almost surely lower compared with the system possessing a narrower energy spectrum. Our predictions imply that low-affinity binding scores, usually wasted in protein-protein and protein-DNA docking algorithms, can be efficiently utilized to compute the free energy. Using the results of Rosetta docking simulations of protein-protein interactions from Andre et al. (Proc. Natl. Acad. Sci. USA 105:16148, 2008), we demonstrate the power of our predictions.     

Structure of Multi-Species Charged-Particles with Competing Interactions in a Quadratic Trap

Multi-species charged-particles interacting with each other by a competing short-range attraction and long-range repulsion potential confined in a quadratic trap are studied with molecular dynamics simulations. It is found that particles with similar mass-to-charge ratio tend to populate a common shell, whose location depends on the particle mass-to-charge ratio, and that the greater the latter is, the closer the particles to the centre of the trap are. This rule for the ground-state configuration is independent of the total particle and species numbers in the system.     

Non-Local Density Functional Description of Poly-Para-Phenylene Vinylene

A fully non-local exchange-correlation formalism the weighted density approximation （WDA）, has within the framework of density functional theory, known as been applied to the conjugated polymer poly-para-phenylene vinylene （PPV） and is shown to lead to a marked improvement in the agreement of theory and experiment for the electronic band structure of the conjugated polymer. In particular, some new model WDA functions are developed, which substantially increase the electronic band gap of the polymer relative to those obtained with the local density approximation and generalized gradient approximation. The calculated band gap of PPV is quantitatively or atleast semiquantitatively in agreement with the experimental data.     

Functional Integrals and Free Energy in sine-Gordon-Thirring Model with Impurity Coupling

The free energy at low temperature in 1D sine-Gordon-Thirring model with impurity coupling is studied by means of functional integrals method. For massive free sine-Gordon-Thirring model, free energy is obtained from perturbation expansion of functional determinant. Moreover, the free energy of massive model is calculated by use of an auxiliary Bose field method.     

Modulated Phase of a Potts Model with Competing Binary Interactions on a Cayley Tree

We study the phase diagram for Potts model on a Cayley tree with competing nearest-neighbor interactions J ₁, prolonged next-nearest-neighbor interactions J _p and one-level next-nearest-neighbor interactions J _o . Vannimenus proved that the phase diagram of Ising model with J _o =0 contains a modulated phase, as found for similar models on periodic lattices, but the multicritical Lifshitz point is at zero temperature. Later Mariz et al. generalized this result for Ising model with J _o ≠0 and recently Ganikhodjaev et al. proved similar result for the three-state Potts model with J _o =0. We consider Potts model with J _o ≠0 and show that for some values of J _o the multicritical Lifshitz point be at non-zero temperature. We also prove that as soon as the same-level interactionJ _o is nonzero, the paramagnetic phase found at high temperatures for J _o =0 disappears, while Ising model does not obtain such property. To perform this study, an iterative scheme similar to that appearing in real space renormalization group frameworks is established; it recovers, as particular case, previous work by Ganikhodjaev et al. for J _o =0. At vanishing temperature, the phase diagram is fully determined for all values and signs of J ₁,J _p and J _o . At finite temperatures several interesting features are exhibited for typical values of J _o /J ₁.     

Local Minimizers of the Ginzburg-Landau Energy with Magnetic Field in Three Dimensions

We establish the existence of locally minimizing vortex solutions to the full Ginzburg-Landau energy in three dimensional simply-connected domains with or without the presence of an applied magnetic field. The approach is based upon the theory of weak Jacobians and applies to nonconvex sample geometries for which there exists a configuration of locally shortest line segments with endpoints on the boundary.Research partially supported by NSERC grant number 261955     

Short-Time Dynamics of the Three-Dimensional Ising Model with Competing Interactions

The critical relaxation from the low-temperature ordered state of the three-dimensional Ising model with competing interactions on a simple cubic lattice has been studied for the first time using the short-time dynamics method. Competition between exchange interactions is due to the ferromagnetic interaction between the nearest neighbors and the antiferromagnetic interaction between the next nearest neighbors. Particles containing 262144 spins with periodic boundary conditions have been studied. Calculations have been performed by the standard Metropolis Monte Carlo algorithm. The static critical exponents of the magnetization and correlation radius have been calculated. The dynamic critical exponent of the model under study has been calculated for the first time.     

Periodic Striped Ground States in Ising Models with Competing Interactions

We consider Ising models in two and three dimensions, with short range ferromagnetic and long range, power-law decaying, antiferromagnetic interactions. We let J be the ratio between the strength of the ferromagnetic to antiferromagnetic interactions. The competition between these two kinds of interactions induces the system to form domains of minus spins in a background of plus spins, or vice versa. If the decay exponent p of the long range interaction is larger than d + 1, with d the space dimension, this happens for all values of J smaller than a critical value J_c(p), beyond which the ground state is homogeneous. In this paper, we give a characterization of the infinite volume ground states of the system, for p > 2d and J in a left neighborhood of J_c(p). In particular, we prove that the quasi-one-dimensional states consisting of infinite stripes (d = 2) or slabs (d = 3), all of the same optimal width and orientation, and alternating magnetization, are infinite volume ground states. Our proof is based on localization bounds combined with reflection positivity.     

Ground State of an Antiferromagnetic Three-State Potts Model on a Triangular Lattice with Competing Interactions

The ground state of the spin structures described by an antiferromagnetic three-state Potts model on a triangular lattice is studied with allowance for the next-nearest neighbors. The numerical data obtained by the Monte Carlo method are used to reveal the ranges of ordered and disordered phases in these structures.     

Regularity of Local Minimizers of the Interaction Energy Via Obstacle Problems

The repulsion strength at the origin for repulsive/attractive potentials determines the regularity of local minimizers of the interaction energy. In this paper, we show that if this repulsion is like Newtonian or more singular than Newtonian (but still locally integrable), then the local minimizers must be locally bounded densities (and even continuous for more singular than Newtonian repulsion). We prove this (and some other regularity results) by first showing that the potential function associated to a local minimizer solves an obstacle problem and then by using classical regularity results for such problems.     

Studying Thermodynamic Properties of the Ising Model on a Body-Centered Cubic Lattice with Competing Exchange Interactions

Physics of the Solid State - Using the Monte Carlo method, magnetic structures of the ground state and thermodynamic properties of the antiferromagnetic Ising model on a body-centered cubic lattice...     

Renormalization of Competing Interactions and Superconductivity on Small Scales

The interaction-induced orbital magnetic response of a nanoscale ring is evaluated for a diffusive system which is a superconductor in the bulk. The interplay of the renormalized Coulomb and Fröhlich interactions is crucial. The magnetic susceptibility which results from the fluctuations of the uniform superconducting order parameter is diamagnetic (paramagnetic) when the renormalized combined interaction is attractive (repulsive). Above the transition temperature of the bulk the total magnetic susceptibility has contributions from many wave-vector- and (Matsubara) frequency-dependent order parameter fluctuations. Each of these contributions results from a different renormalization of the relevant coupling energy, when one integrates out the fermionic degrees of freedom. The total diamagnetic response of the large superconductor may become paramagnetic when the system’s size decreases.     

Existence of Energy Minimizers as Stable Knotted Solitons in the Faddeev Model

In this paper, we study the existence of knot-like solitons realized as the energy-minimizing configurations in the Faddeev quantum field theory model. Topologically, these solitons are characterized by an Hopf invariant, Q, which is an integral class in the homotopy group ₃(S²)=. We prove in the full space situation that there exists an infinite subset of such that for any m, the Faddeev energy, E, has a minimizer among the topological class Q=m. Besides, we show that there always exists a least-positive-energy Faddeev soliton of non-zero Hopf invariant. In the bounded domain situation, we show that the existence of an energy minimizer holds for =. As a by-product, we obtain an important technical result which says that E and Q satisfy the sublinear inequality EC|Q|^3/4, where C>0 is a universal constant. Such a fact explains why knotted (clustered soliton) configurations are preferred over widely separated unknotted (multisoliton) configurations when |Q| is sufficiently large.     

Thermodynamic and Magnetic Properties of the Two-Dimensional Anisotropic Ising Model with Competing Interactions

Physics of the Solid State - The two-dimensional anisotropic Ising model with competing interactions is studied on a square lattice by Monte Carlo methods using the Wang–Landau algorithm. The...     

Free Energy as a Geometric Invariant

The free energy plays a fundamental role in statistical and condensed matter physics. A related notion of free energy plays an important role in the study of hyperbolic dynamical systems. In this paper we introduce and study a natural notion of free energy for surfaces with variable negative curvature. This geometric free energy encodes a new type of marked length spectrum of closed geodesics, which lies between the well-known marked length spectrum (marked by the corresponding element of the fundamental group) and the unmarked length spectrum. We prove that the free energy parametrizes the boundary of the domain of convergence of a Poincaré series which also encodes this spectrum. We also show that this new length spectrum, or equivalently the geometric free energy, is not an isometry invariant. In the final section we use tools from multifractal analysis to effect a fine asymptotic comparison of word length and geodesic length of closed geodesics. We hope that our geometric understanding of free energy will provide new insight into this fundamental physical and dynamical quantity. The work of the second author was partially supported by a National Science Foundation grant DMS-0355180. This work was completed during a visit by the first author to Penn State as a Shapiro Fellow.     

Generation of Dark Multisoliton Complexes in a Magnonic Ring Resonator with Dispersion Management and Competing Nonlinear Spin-Wave Interactions

JETP Letters - Multisoliton complexes have been generated in an active ring resonator with an L-shaped magnonic microwaveguide and a saturated amplifier. It has been shown that an irregular...     

Nonlocal Free Energy of a Spatially Inhomogeneous Superconductor

The microscopic approach is developed for obtaining of the free energy of a superconductor based on direct calculation of the vacuum amplitude. The free energy functional of the spatially inhomogeneous superconductor in a magnetic field is obtained with help of the developed approach. The obtained functional is generalization of Ginzburg-Landau functionals for any temperature, for arbitrary spatial variations of the order parameter and for the nonlocality of a magnetic response and the order parameter. Moreover, the nonlocality of the magnetic response is the consequence of order parameter's nonlocality. The extremals of this functional are considered in the explicit form in the low- and high-temperature limit at the condition of slowness of spatial variations of the order parameter.