Estimating statistical distributions using an integral identity

We present an identity for an unbiased estimate of a general statistical distribution. The identity computes the distribution density from dividing a histogram sum over a local window by a correction factor from a mean-force integral, and the mean force can be evaluated as a configuration average. We show that the optimal window size is roughly the inverse of the local mean-force fluctuation. The new identity offers a more robust and precise estimate than a previous one by Adib and Jarzynski [J. Chem. Phys. 122, 014114, (2005)]. It also allows a straightforward generalization to an arbitrary ensemble and a joint distribution of multiple variables. Particularly we derive a mean-force enhanced version of the weighted histogram analysis method (WHAM). The method can be used to improve distributions computed from molecular simulations. We illustrate the use in computing a potential energy distribution, a volume distribution in a constant-pressure ensemble, a radial distribution function and a joint distribution of amino acid backbone dihedral angles.Comment: 45 pages, 7 figures, simplified derivation, a more general mean-force formula, add discussions to the window size, add extensions to WHAM, and 2d distribution

Semiclassical Time Evolution of the Holes from Luttinger Hamiltonian

We study the semi-classical motion of holes by exact numerical solution of the Luttinger model. The trajectories obtained for the heavy and light holes agree well with the higher order corrections to the abelian and the non-abelian adiabatic theories in Ref. [1] [S. Murakami et al., Science 301, 1378(2003)], respectively. It is found that the hole trajectories contain rapid oscillations reminiscent of the "Zitterbewegung" of relativistic electrons. We also comment on the non-conservation of helicity of the light holes.Comment: 4 pages, 5 fugure

The Nullity of Bicyclic Signed Graphs

Let \Gamma be a signed graph and let A(\Gamma) be the adjacency matrix of \Gamma. The nullity of \Gamma is the multiplicity of eigenvalue zero in the spectrum of A(\Gamma). In this paper we characterize the signed graphs of order n with nullity n-2 or n-3, and introduce a graph transformation which preserves the nullity. As an application we determine the unbalanced bicyclic signed graphs of order n with nullity n-3 or n-4, and signed bicyclic signed graphs (including simple bicyclic graphs) of order n with nullity n-5

Formation and kinetics of transient metastable states in mixtures under coupled phase ordering and chemical demixing

We present theory and simulation of simultaneous chemical demixing and phase ordering in a polymer-liquid crystal mixture in conditions where isotropic- isotropic phase separation is metastable with respect to isotropic-nematic phase transition. It is found that mesophase formation proceeds by a transient metastable phase that surround the ordered phase, and whose lifetime is a function of the ratio of diffusional to orientational mobilities. It is shown that kinetic phase ordering in polymer-mesogen mixtures is analogous to kinetic crystallization in polymer solutions.Comment: 17 pages, 5 figures accepted for publication in EP

k-dependent SU(4) model of high-temperature superconductivity and its coherent-state solutions

We extend the SU(4) model [1-5] for high-Tc superconductivity to an SU(4)k model that permits explicit momentum (k) dependence in predicted observables. We derive and solve gap equations that depend on k, temperature, and doping from the SU(4)k coherent states, and show that the new SU(4)k model reduces to the original SU(4) model for observables that do not depend explicitly on momentum. The results of the SU(4)k model are relevant for experiments such as ARPES that detect explicitly k-dependent properties. The present SU(4)k model describes quantitatively the pseudogap temperature scale and may explain why the ARPES-measured T* along the anti-nodal direction is larger than other measurements that do not resolve momentum. It also provides an immediate microscopic explanation for Fermi arcs observed in the pseudogap region. In addition, the model leads to a prediction that even in the underdoped regime, there exist doping-dependent windows around nodal points in the k-space, where antiferromagnetism may be completely suppressed for all doping fractions, permitting pure superconducting states to exist.Comment: 10 pages, 7 figure

Human Preference-Based Learning for High-dimensional Optimization of Exoskeleton Walking Gaits

Optimizing lower-body exoskeleton walking gaits for user comfort requires understanding users’ preferences over a high-dimensional gait parameter space. However, existing preference-based learning methods have only explored low-dimensional domains due to computational limitations. To learn user preferences in high dimensions, this work presents LINECOSPAR, a human-in-the-loop preference-based framework that enables optimization over many parameters by iteratively exploring one-dimensional subspaces. Additionally, this work identifies gait attributes that characterize broader preferences across users. In simulations and human trials, we empirically verify that LINECOSPAR is a sample-efficient approach for high-dimensional preference optimization. Our analysis of the experimental data reveals a correspondence between human preferences and objective measures of dynamicity, while also highlighting differences in the utility functions underlying individual users’ gait preferences. This result has implications for exoskeleton gait synthesis, an active field with applications to clinical use and patient rehabilitation

The Bloch-Okounkov correlation functions, a classical half-integral case

Bloch and Okounkov's correlation function on the infinite wedge space has connections to Gromov-Witten theory, Hilbert schemes, symmetric groups, and certain character functions of \hgl_\infty-modules of level one. Recent works have calculated these character functions for higher levels for \hgl_\infty and its Lie subalgebras of classical type. Here we obtain these functions for the subalgebra of type $D$ of half-integral levels and as a byproduct, obtain $q$-dimension formulas for integral modules of type $D$ at half-integral level.Comment: v2: minor changes to the introduction; accepted for publication in Letters in Mathematical Physic