Structure of the Energy Landscape of Short Peptides

We have simulated, as a showcase, the pentapeptide Met-enkephalin (Tyr-Gly-Gly-Phe-Met) to visualize the energy landscape and investigate the conformational coverage by the multicanonical method. We have obtained a three-dimensional topographic picture of the whole energy landscape by plotting the histogram with respect to energy(temperature) and the order parameter, which gives the degree of resemblance of any created conformation with the global energy minimum (GEM).Comment: 17 pages, 4 figure

Multicanonical Recursions

The problem of calculating multicanonical parameters recursively is discussed. I describe in detail a computational implementation which has worked reasonably well in practice.Comment: 23 pages, latex, 4 postscript figures included (uuencoded Z-compressed .tar file created by uufiles), figure file corrected

Exchange Monte Carlo Method and Application to Spin Glass Simulations

We propose an efficient Monte Carlo algorithm for simulating a ``hardly-relaxing" system, in which many replicas with different temperatures are simultaneously simulated and a virtual process exchanging configurations of these replica is introduced. This exchange process is expected to let the system at low temperatures escape from a local minimum. By using this algorithm the three-dimensional $\pm J$ Ising spin glass model is studied. The ergodicity time in this method is found much smaller than that of the multi-canonical method. In particular the time correlation function almost follows an exponential decay whose relaxation time is comparable to the ergodicity time at low temperatures. It suggests that the system relaxes very rapidly through the exchange process even in the low temperature phase.Comment: 10 pages + uuencoded 5 Postscript figures, REVTe

Non-Perturbative U(1) Gauge Theory at Finite Temperature

For compact U(1) lattice gauge theory (LGT) we have performed a finite size scaling analysis on $N_{\tau} N_s^3$ lattices for $N_{\tau}$ fixed by extrapolating spatial volumes of size $N_s\le 18$ to $N_s\to\infty$. Within the numerical accuracy of the thus obtained fits we find for $N_{\tau}=4$, 5 and~6 second order critical exponents, which exhibit no obvious $N_{\tau}$ dependence. The exponents are consistent with 3d Gaussian values, but not with either first order transitions or the universality class of the 3d XY model. As the 3d Gaussian fixed point is known to be unstable, the scenario of a yet unidentified non-trivial fixed point close to the 3d Gaussian emerges as one of the possible explanations.Comment: Extended version after referee reports. 6 pages, 6 figure

Isospectrality and heat content

We present examples of isospectral operators that do not have the same heat content. Several of these examples are planar polygons that are isospectral for the Laplace operator with Dirichlet boundary conditions. These include examples with infinitely many components. Other planar examples have mixed Dirichlet and Neumann boundary conditions. We also consider Schr\"{o}dinger operators acting in $L^2[0,1]$ with Dirichlet boundary conditions, and show that an abundance of isospectral deformations do not preserve the heat content.Comment: 18 page

The strength of countable saturation

We determine the proof-theoretic strength of the principle of countable saturation in the context of the systems for nonstandard arithmetic introduced in our earlier work.Comment: Corrected typos in Lemma 3.4 and the final paragraph of the conclusio

Multicanonical Study of the 3D Ising Spin Glass

We simulated the Edwards-Anderson Ising spin glass model in three dimensions via the recently proposed multicanonical ensemble. Physical quantities such as energy density, specific heat and entropy are evaluated at all temperatures. We studied their finite size scaling, as well as the zero temperature limit to explore the ground state properties.Comment: FSU-SCRI-92-121; 7 pages; sorry, no figures include

Defect-induced spin-glass magnetism in incommensurate spin-gap magnets

We study magnetic order induced by non-magnetic impurities in quantum paramagnets with incommensurate host spin correlations. In contrast to the well-studied commensurate case where the defect-induced magnetism is spatially disordered but non-frustrated, the present problem combines strong disorder with frustration and, consequently, leads to spin-glass order. We discuss the crossover from strong randomness in the dilute limit to more conventional glass behavior at larger doping, and numerically characterize the robust short-range order inherent to the spin-glass phase. We relate our findings to magnetic order in both BiCu2PO6 and YBa2Cu3O6.6 induced by Zn substitution.Comment: 6 pages, 5 figs, (v2) real-space RG results added; discussion extended, (v3) final version as publishe

Generalized-ensemble Monte carlo method for systems with rough energy landscape

We present a novel Monte Carlo algorithm which enhances equilibrization of low-temperature simulations and allows sampling of configurations over a large range of energies. The method is based on a non-Boltzmann probability weight factor and is another version of the so-called generalized-ensemble techniques. The effectiveness of the new approach is demonstrated for the system of a small peptide, an example of the frustrated system with a rugged energy landscape.Comment: Latex; ps-files include

Monte Carlo simulation and global optimization without parameters

We propose a new ensemble for Monte Carlo simulations, in which each state is assigned a statistical weight $1/k$, where $k$ is the number of states with smaller or equal energy. This ensemble has robust ergodicity properties and gives significant weight to the ground state, making it effective for hard optimization problems. It can be used to find free energies at all temperatures and picks up aspects of critical behaviour (if present) without any parameter tuning. We test it on the travelling salesperson problem, the Edwards-Anderson spin glass and the triangular antiferromagnet.Comment: 10 pages with 3 Postscript figures, to appear in Phys. Rev. Lett