Related papers: A physically meaningful method for the comparison …
In this paper, we develop a quantitative comparison method for two arbitrary protein structures. This method uses a root-mean-square deviation (RMSD) characterization and employs a series expansion of the protein's shape function in terms…
This article presents several alternatives to Pearson's correlation coefficient and many examples. In the samples where the rank in a discrete variable counts more than the variable values, the mixtures that we propose of Pearson's and…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
We introduce a data-based approach to estimating key quantities which arise in the study of nonlinear control systems and random nonlinear dynamical systems. Our approach hinges on the observation that much of the existing linear theory may…
A kernel density is an aggregate of kernel functions, which are itself densities and could be kernel densities. This is used to decompose a kernel into its constituent parts. Pearson's test for equality of proportions is applied to…
The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a…
Energy-energy correlators (EECs) provide a powerful tool to study the evolution of scattered partons into final-state hadrons. In these proceedings, a variety of energy correlator measurements performed by the ALICE collaboration are…
The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…
In principle, the Luttinger-Ward Green's function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schr\"odinger equation. Such an error in the different calculations is not…
Atomistic simulations are a powerful tool for studying the dynamics of molecules, proteins, and materials on wide time and length scales. Their reliability and predictiveness, however, depend directly on the accuracy of the underlying…
Energy-based models are a simple yet powerful class of probabilistic models, but their widespread adoption has been limited by the computational burden of training them. We propose a novel loss function called Energy Discrepancy (ED) which…
Motivation: Microarray experiments result in large scale data sets that require extensive mining and refining to extract useful information. We have been developing an efficient novel algorithm for nonmetric multidimensional scaling (nMDS)…
The role of numerical accuracy in training and evaluating neural network-based potential energy surfaces is examined for different experimental observables. For observables that require third- and fourth-order derivatives of the total…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…
A method for measurement of energy of high-energy particles by a thin calorimeter, is presented. The method is based on the correlation analysis of dependence of number of secondary particles, $N_e$, at observation level and the relation of…
We introduce an approximation to the short-range correlation energy functional with multide-terminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density,…
A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by…