Related papers: Network structure and dynamics of hydrogenated amo…
We develop a graph-based model of the hydrogen bond network in water, with a view towards quantitatively modeling the molecular-level correlational structure of the network. The networks are formed are studied by the constructing the model…
We examine the effects of thermal fluctuations on thin elastic filaments with non-circular cross-section and arbitrary spontaneous curvature and torsion. Analytical expressions for orientational correlation functions and for the persistence…
A coarse-grained molecular simulation approach originally developed for entangled polymeric liquids is extended to model the mechanical behavior of long-fiber networks. The model, based on the slip-link picture of chain entanglements,…
We develop stochastic mixed finite element methods for spatially adaptive simulations of fluid-structure interactions when subject to thermal fluctuations. To account for thermal fluctuations, we introduce a discrete fluctuation-dissipation…
Based on an attractive $U$ Hubbard model on a lattice with up to second neighbor hopping we derive an effective Hamiltonian for phase fluctuations. The superconducting gap is assumed to have s-wave symmetry. The effective Hamiltonian we…
Solid-state high-harmonic spectroscopy allows the study of strongly driven ultrafast electron dynamics. Microscopically, high harmonics are generated by strong-laser-field acceleration of electron-hole pairs through the lattice. At finite…
A variant of coupled-cluster theory is described here, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction are…
Here, we investigate the fractal-lattice Hubbard model using various numerical methods: exact diagonalization, the self-consistent diagonalization of a (mean-field) Hartree-Fock Hamiltonian and state-of-the-art Auxiliary-Field Quantum Monte…
By means of molecular dynamics simulations based on the Billeter et al. [S. R. Billeter, A. Curioni, D. Fischer, and W. Andreoni, Phys. Rev. B {\bf 73}, 155329] environment-dependent classical force field we studied the structural features…
The process of heat conduction in one-dimensional lattice with on-site potential is studied by means of numerical simulation. Using discrete Frenkel-Kontorova, $\phi$--4 and sinh-Gordon we demonstrate that contrary to previously expressed…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
We examine the phenomenon of dynamical heterogeneity in computer simulations of an equilibrium, glass-forming liquid. We describe several approaches to quantify the spatial correlation of single-particle motion, and show that spatial…
Exotic phases of matter can emerge from strong correlations in quantum many-body systems. Quantum gas microscopy affords the opportunity to study these correlations with unprecedented detail. Here we report site-resolved observations of…
We present a new method of ab-initio electronic-structure calculation including the spin-fluctuation (SF) self-consistently. We start from the Luttinger-Ward functional given as the sum of the LDA functional plus the temperature-dependent…
In this article, we have employed Monte Carlo simulations to study the Ising model on a two-dimensional additive small-world network (A-SWN). The system model consists of a LxL square lattice where each site of the lattice is occupied for a…
The supercooled liquid silicon, modeled by Stillinger-Weber potential, shows anomalous increase in heat capacity $C_p$, with a maximum $C_p$ value close to 1060 K at zero pressure. We study equilibration and relaxation of the supercooled SW…
In this work, we report the heat rectifying capability of a-helices. Using molecular dynamics simulations we show an increased thermal diffusivity in the C-Terminal to N-Terminal direction of propagation. The origin of this effect seems to…
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…
The autocorrelation function of pattern fluctuation is used to study soft-mode turbulence (SMT), a spatiotemporal chaos observed in homeotropic nematics. We show that relaxation near the electroconvection threshold deviates from the…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…