相关论文: Broad Histogram: An Overview
In biomolecular systems (especially all-atom models) with many degrees of freedom such as proteins and nucleic acids, there exist an astronomically large number of local-minimum-energy states. Conventional simulations in the canonical…
A multicanonical update relation for calculation of the microcanonical entropy $S_{micro}(E)$ by means of the estimates of the inverse statistical temperature $\beta_S$, is proposed. This inverse temperature is obtained from the recently…
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…
The energy of a graph G, denoted by E(G), is defined as the sum of the absolute values of all eigenvalues of G. It is proved that E(G)>= 2(n-\chi(\bar{G}))>= 2(ch(G)-1) for every graph G of order n, and that E(G)>= 2ch(G) for all graphs G…
The histogram is a key method for visualizing data and estimating the underlying probability distribution. Incorrect conclusions about the data result from over or under-binning. A new method based on the Shannon entropy of the histogram…
An analytic method for deriving the free energy of a three-dimensional Ising-like system near the critical point in a homogeneous external field is developed in the $\rho^6$ model approximation. The mathematical description proposed for…
The histogram reweighting technique, widely used to analyze Monte Carlo data, is shown to be applicable to dynamic properties obtained from Molecular Dynamics simulations. The theory presented here is based on the fact that the correlation…
Microcanonical thermodynamics allows the application of statistical mechanics both to finite and even small systems and also to the largest, self-gravitating ones. However, one must reconsider the fundamental principles of statistical…
We present a formalism of the transition matrix Monte Carlo method. A stochastic matrix in the space of energy can be estimated from Monte Carlo simulation. This matrix is used to compute the density of states, as well as to construct…
In QM/MM indirect free energy simulation, QM/MM corrections can be obtained from integration of partial derivatives of alchemical Hamiltonians or from perturbation-based estimators including free energy perturbation (FEP) and acceptance…
We consider the statistical mechanics of a small gaseous system subject to a constant external field. As is well known, in the canonical ensemble the system i) obeys a barometric formula for the density profile and ii) the kinetic…
We extended the Broad Histogram Method in order to obtain spectral degeneracies for systems with multiparametric Hamiltonians. As examples we obtained the critical lines for the square lattice Ising model with nearest and next-nearest…
Microcanonical Thermodynamics allows the application of Statistical Mechanics on one hand to closed finite and even small systems and on the other to the largest,self-gravitating ones. However, one has to reconsider the fundamental…
Astrometric surveys provide the opportunity to measure the absolute magnitudes of large numbers of stars, but only if the individual line-of-sight extinctions are known. Unfortunately, extinction is highly degenerate with stellar effective…
Non-adiabatic molecular phenomena, arising from the breakdown of the Born-Oppenheimer approximation, govern the fate of virtually all photo-physical and photochemical processes and limit the quantum efficiency of molecules and other…
In any valid Monte Carlo sampling that realizes microcanonical property we can collect statistics for a transition matrix in energy. This matrix is used to determine the density of states, from which most of the thermodynamical averages can…
Electron-beam propagation experiments have been used to determine the energy and angle dependence of electron-electron (ee) scattering a two-dimensional electron gas (2DEG) in a very direct manner by a new spectroscopy method. The…
We present a new model for the full shape of large-scale the power spectrum based on renormalized perturbation theory. To test the validity of this prescription, we compare this model against power spectra measured in a suite of 50 large…
We generalize the holographic dark energy model described in Hubble length IR cutoff by assuming a slowly time varying function for holographic parameter $c^2$. We calculate the evolution of EoS parameter and the deceleration parameter as…
Conditional average treatment effects (CATEs) allow us to understand the effect heterogeneity across a large population of individuals. However, typical CATE learners assume all confounding variables are measured in order for the CATE to be…