Implicit Density Functional Theory

A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A partial set, which thereby results in a lower bound energy under minimization, is obtained from the solution of model systems, as well as a small number of exact sum rules. Prototypical application is made to several one-dimensional spinless non-interacting models. The effectiveness of "atomic" constraints on model "molecules" is observed, as well as the structure of systems with only finitely many bound states.Comment: 9 pages, 4 figure

Scaling and Universality in Continuous Length Combinatorial Optimization

We consider combinatorial optimization problems defined over random ensembles, and study how solution cost increases when the optimal solution undergoes a small perturbation delta. For the minimum spanning tree, the increase in cost scales as delta^2; for the mean-field and Euclidean minimum matching and traveling salesman problems in dimension d>=2, the increase scales as delta^3; this is observed in Monte Carlo simulations in d=2,3,4 and in theoretical analysis of a mean-field model. We speculate that the scaling exponent could serve to classify combinatorial optimization problems into a small number of distinct categories, similar to universality classes in statistical physics.Comment: 5 pages; 3 figure

The Peculiar Phase Structure of Random Graph Bisection

The mincut graph bisection problem involves partitioning the n vertices of a graph into disjoint subsets, each containing exactly n/2 vertices, while minimizing the number of "cut" edges with an endpoint in each subset. When considered over sparse random graphs, the phase structure of the graph bisection problem displays certain familiar properties, but also some surprises. It is known that when the mean degree is below the critical value of 2 log 2, the cutsize is zero with high probability. We study how the minimum cutsize increases with mean degree above this critical threshold, finding a new analytical upper bound that improves considerably upon previous bounds. Combined with recent results on expander graphs, our bound suggests the unusual scenario that random graph bisection is replica symmetric up to and beyond the critical threshold, with a replica symmetry breaking transition possibly taking place above the threshold. An intriguing algorithmic consequence is that although the problem is NP-hard, we can find near-optimal cutsizes (whose ratio to the optimal value approaches 1 asymptotically) in polynomial time for typical instances near the phase transition.Comment: substantially revised section 2, changed figures 3, 4 and 6, made minor stylistic changes and added reference

The random link approximation for the Euclidean traveling salesman problem

The traveling salesman problem (TSP) consists of finding the length of the shortest closed tour visiting N ``cities''. We consider the Euclidean TSP where the cities are distributed randomly and independently in a d-dimensional unit hypercube. Working with periodic boundary conditions and inspired by a remarkable universality in the kth nearest neighbor distribution, we find for the average optimum tour length = beta_E(d) N^{1-1/d} [1+O(1/N)] with beta_E(2) = 0.7120 +- 0.0002 and beta_E(3) = 0.6979 +- 0.0002. We then derive analytical predictions for these quantities using the random link approximation, where the lengths between cities are taken as independent random variables. From the ``cavity'' equations developed by Krauth, Mezard and Parisi, we calculate the associated random link values beta_RL(d). For d=1,2,3, numerical results show that the random link approximation is a good one, with a discrepancy of less than 2.1% between beta_E(d) and beta_RL(d). For large d, we argue that the approximation is exact up to O(1/d^2) and give a conjecture for beta_E(d), in terms of a power series in 1/d, specifying both leading and subleading coefficients.Comment: 29 pages, 6 figures; formatting and typos correcte

The density functional theory of classical fluids revisited

We reconsider the density functional theory of nonuniform classical fluids from the point of view of convex analysis. From the observation that the logarithm of the grand-partition function $\log \Xi [\phi]$ is a convex functional of the external potential $\phi$ it is shown that the Kohn-Sham free energy ${\cal A}[\rho]$ is a convex functional of the density $\rho$. $\log \Xi [\phi]$ and ${\cal A}[\rho]$ constitute a pair of Legendre transforms and each of these functionals can therefore be obtained as the solution of a variational principle. The convexity ensures the unicity of the solution in both cases. The variational principle which gives $\log \Xi [\phi]$ as the maximum of a functional of $\rho$ is precisely that considered in the density functional theory while the dual principle, which gives ${\cal A}[\rho]$ as the maximum of a functional of $\phi$ seems to be a new result.Comment: 10 page

Fundamental measure theory for lattice fluids with hard core interactions

We present the extension of Rosenfeld's fundamental measure theory to lattice models by constructing a density functional for d-dimensional mixtures of parallel hard hypercubes on a simple hypercubic lattice. The one-dimensional case is exactly solvable and two cases must be distinguished: all the species with the same lebgth parity (additive mixture), and arbitrary length parity (nonadditive mixture). At the best of our knowledge, this is the first time that the latter case is considered. Based on the one-dimensional exact functional form, we propose the extension to higher dimensions by generalizing the zero-dimensional cavities method to lattice models. This assures the functional to have correct dimensional crossovers to any lower dimension, including the exact zero-dimensional limit. Some applications of the functional to particular systems are also shown.Comment: 22 pages, 7 figures, needs IOPP LaTeX styles file

Hysteretic Optimization For Spin Glasses

The recently proposed Hysteretic Optimization (HO) procedure is applied to the 1D Ising spin chain with long range interactions. To study its effectiveness, the quality of ground state energies found as a function of the distance dependence exponent, $\sigma$, is assessed. It is found that the transition from an infinite-range to a long-range interaction at $\sigma=0.5$ is accompanied by a sharp decrease in the performance . The transition is signaled by a change in the scaling behavior of the average avalanche size observed during the hysteresis process. This indicates that HO requires the system to be infinite-range, with a high degree of interconnectivity between variables leading to large avalanches, in order to function properly. An analysis of the way auto-correlations evolve during the optimization procedure confirm that the search of phase space is less efficient, with the system becoming effectively stuck in suboptimal configurations much earlier. These observations explain the poor performance that HO obtained for the Edwards-Anderson spin glass on finite-dimensional lattices, and suggest that its usefulness might be limited in many combinatorial optimization problems.Comment: 6 pages, 9 figures. To appear in JSTAT. Author website: http://www.bgoncalves.co

Dimensional crossover of the fundamental-measure functional for parallel hard cubes

We present a regularization of the recently proposed fundamental-measure functional for a mixture of parallel hard cubes. The regularized functional is shown to have right dimensional crossovers to any smaller dimension, thus allowing to use it to study highly inhomogeneous phases (such as the solid phase). Furthermore, it is shown how the functional of the slightly more general model of parallel hard parallelepipeds can be obtained using the zero-dimensional functional as a generating functional. The multicomponent version of the latter system is also given, and it is suggested how to reformulate it as a restricted-orientation model for liquid crystals. Finally, the method is further extended to build a functional for a mixture of parallel hard cylinders.Comment: 4 pages, no figures, uses revtex style files and multicol.sty, for a PostScript version see http://dulcinea.uc3m.es/users/cuesta/cross.p