Related papers: Probing vibrational energy relaxation in proteins …
Ideal models of complex materials must satisfy all available information about the system. Generally, this information consists of experimental data, information implicit to sophisticated interatomic interactions and potentially other {\it…
We design a Mixed Virtual Element Method for the approximated solution to the first-order form of the acoustic wave equation. In absence of external load, the semi-discrete method exactly conserves the system energy. To integrate in time…
Using the coarse-grain averaged hydrodynamic approach, we calculate all low energy transverse excitation spectrum of a rotating Fermi superfluid containing vortex lattices for all regimes along the BEC-BCS crossover. In the fast rotating…
We present a Monte Carlo study of a model protein with 54 amino acids that folds directly to its native three-helix-bundle state without forming any well-defined intermediate state. The free-energy barrier separating the native and unfolded…
Molecular relaxation, finding the equilibrium state of a non-equilibrium structure, is an essential component of computational chemistry to understand reactivity. Classical force field (FF) methods often rely on insufficient local energy…
The dynamics of a degree of freedom associated to an axial vector in contact with a heat bath is decribed by means of a probability distribution function obeying a Fokker-Planck equation. The equation is derived by using mesoscopic…
Temperature variations of the heat capacity (C) are studied in a low temperature regime for 2D-, and 3D-systems with N~100-10000 treated as a canonical ensemble of N-noninteracting fermions. The analysis of C is performed by introducing…
Governing equations are derived for the kinetics of physical aging in polymeric glasses. An amorphous polymer is treated as an ensemble of cooperatively rearranged regions (CRR). Any CRR is thought of as a string of elementary clusters…
We study the molecular mode coupling theory for a liquid of diatomic molecules. The equations for the critical tensorial nonergodicity parameters ${\bf F}_{ll'}^m(q)$ and the critical amplitudes of the $\beta$ - relaxation ${\bf…
Fluorescence resonance energy transfer (FRET) is widely used as a 'spectroscopic ruler' to measure fluctuations in macromolecules because of the strong dependence of the rate on the separation (R) between the donor (D) and acceptor (A).…
We derive expressions for the dynamical matrix of a crystalline solid with total potential energy described by an embedded-atom-method (EAM) potential. We make no assumptions regarding the number of atoms per unit cell. These equations can…
Thermal response of a protein (CoVE) conformation is studied by a coarse-grained Monte Carlo simulation. Three distinct segments, the N-terminal, Trans-membrane, and C-terminal are verified from its specific contact profile. The radius of…
In this article we present a caracterization of the vibrational spectrum of the H5+ molecule using the correlation function quantum Monte Carlo (CFQMC) method and a genetic algorithm study of the topology of the potential energy surface…
Recent experiments on a $\2d$ Fermi gas find an undamped breathing mode at twice the trap frequency over a wide range of parameters. To understand this seemingly scale-invariant behavior in a system with a scale, we derive two exact results…
Rotation-vibration spectra of the nitric acid molecule, HNO\3, are calculated for wavenumbers up to 7000~\cm. Calculations are performed using a Hamiltonian expressed in internal curvilinear vibrational coordinates solved using a hybrid…
We provide theoretical convergence bounds for the variational Monte Carlo (VMC) method as applied to optimize neural network wave functions for the electronic structure problem. We study both the energy minimization phase and the supervised…
We study various properties of the vibrational normal modes for Coulomb-interacting particles in two-dimensional irregular confinement using numerical simulations. By analyzing the participation ratio and spectral statistics, we…
In the present study we investigate analytically the process of velocity and energy relaxation in two-phase flows. We begin our exposition by considering the so-called six equations two-phase model [Ishii1975, Rovarch2006]. This model…
Strongly interacting two-dimensional Fermi systems are one of the great remaining challenges in many-body physics due to the interplay of strong local correlations and enhanced long-range fluctuations. Here, we probe the thermodynamic and…
We study the experimental constraints on strongly interacting vector-fermions compatible with the relaxion mechanism and investigate any possible tuning. The focus is on a minimal model and low confinement scale. More precisely, we study…