Related papers: Accurate Estimation of Solvation Free Energy Using…
Interpolation is a fundamental technique in scientific computing and is at the heart of many scientific visualization techniques. There is usually a trade-off between the approximation capabilities of an interpolation scheme and its…
The remarkable accuracy and versatility of single-molecule techniques make possible new measurements that are not feasible in bulk assays. Among these, the precise estimation of folding free energies using fluctuation theorems in…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
This article presents a high-order accurate numerical method for the evaluation of singular volume integral operators, with attention focused on operators associated with the Poisson and Helmholtz equations in two dimensions. Following the…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
We give details on how to calculate spectral functions and Green's functions for finite systems using the Chebyshev polynomial expansion method. We apply the method to a finite Anderson impurity system, and furthermore give details on how…
A new computational strategy is proposed to approximate, with a simple but accurate expression, the Maier- Saupe free energy for nematic order. Instead of the traditional approach of expanding the free energy with a truncated Taylor series,…
We present a new formula for divided difference and few new schemes of divided difference tables in this paper. Through this, we derive new interpolation, numerical differentiation and numerical integration formulas with arbitrary order of…
In this paper, we propose a multiscale empirical interpolation method for solving nonlinear multiscale partial differential equations. The proposed method combines empirical interpolation techniques and local multiscale methods, such as the…
Although 3D shape matching and interpolation are highly interrelated, they are often studied separately and applied sequentially to relate different 3D shapes, thus resulting in sub-optimal performance. In this work we present a unified…
Most methods for estimating configurational entropy from molecular simulation data yield upper limits except for harmonic systems where they are exact. Problems arise at diffusive systems and the presence of conformational transitions.…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
Multispectral and hyperspectral images are increasingly popular in different research fields, such as remote sensing, astronomical imaging, or precision agriculture. However, the amount of free data available to perform machine learning…
Gross-Oliveira-Kohn density functional theory (GOK-DFT) for ensembles is in principle very attractive, but has been hard to use in practice. A novel, practical model based on GOK-DFT for the calculation of electronic excitation energies is…
We propose an extrapolation method utilizing energy variance in the Monte Carlo shell model in order to estimate the energy eigenvalue and observables accurately. We derive a formula for the energy variance with deformed Slater…
The task of reconstructing smooth signals from streamed data in the form of signal samples arises in various applications. This work addresses such a task subject to a zero-delay response; that is, the smooth signal must be reconstructed…
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require…
Smoothed particle hydrodynamics (SPH) discretization techniques are generalized to develop a method, smoothed particle interpolation (SPI), for solving initial value problems of systems of non-hydrodynamical nature. Under this approach, SPH…
A rational representation for the self--energy is explored to interpolate the solution of the Anderson impurity model in general orbitally degenerate case. Several constrains such as the Friedel's sum rule, positions of the Hubbard bands as…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…