Related papers: A physically meaningful method for the comparison …
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Certain classes of strongly correlated systems promise high thermopower efficiency, but a full understanding of correlation effects on the Seebeck coefficient is lacking. This is partly due to limitations of Boltzmann-type approaches. One…
Much work has been dedicated to estimating and optimizing workloads in high-performance computing (HPC) and deep learning. However, researchers have typically relied on few metrics to assess the efficiency of those techniques. Most notably,…
Extensive variational computations are reported for the ground state energy of the non-relativistic two-electron atom. Several different sets of basis functions were systematically explored, starting with the original scheme of Hylleraas.…
Potential energy landscape (PEL) is essential to determine phase stability, reaction path, and other important physical as well as chemical properties. Whereas given PEL can reasonably determine the properties in thermodynamically…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…
We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…
Distance correlation is a recent extension of Pearson's correlation, that characterises general statistical independence between Euclidean-space-valued random variables, not only linear relations. This review delves into how and when…
The maximal correlation coefficient is a well-established generalization of the Pearson correlation coefficient for measuring non-linear dependence between random variables. It is appealing from a theoretical standpoint, satisfying…
In a recent paper `The equi-energy sampler with applications statistical inference and statistical mechanics' [Ann. Stat. 34 (2006) 1581--1619], Kou, Zhou & Wong have presented a new stochastic simulation method called the equi-energy (EE)…
Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting…
Distance correlation is a novel class of multivariate dependence measure, taking positive values between 0 and 1, and applicable to random vectors of arbitrary dimensions, not necessarily equal. It offers several advantages over the…
Accurate electric energy metering (EEM) of fast charging stations (FCSs), serving as critical infrastructure in the electric vehicle (EV) industry and as significant carriers of vehicle-to-grid (V2G) technology, is the cornerstone for…
Sources of energy errors resulting from the replacement of the physical Coulomb interaction by its long-range $\mathrm{erfc}(\mu r)/r$ approximation are explored. It is demonstrated that the results can be dramatically improved and the…
We study the statistics of pairs from the sequence $(n^\alpha)_{n\in\mathbb{N}^*}$, for every parameter $\alpha \in \, ]0,1[$. We prove the convergence of the empirical pair correlation measures towards a measure with an explicit density.…
A prescription is presented for a new and practical correlation coefficient, $\phi_K$, based on several refinements to Pearson's hypothesis test of independence of two variables. The combined features of $\phi_K$ form an advantage over…
Probabilistic models can be defined by an energy function, where the probability of each state is proportional to the exponential of the state's negative energy. This paper considers a generalization of energy-based models in which the…
The two-body potential of systems with long-range interactions decays at large distances as $V(r)\sim 1/r^\alpha$, with $\alpha\leq d$, where $d$ is the space dimension. Examples are: gravitational systems, two-dimensional hydrodynamics,…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
Energy consumption is a growing issue in data centers, impacting their economic viability and their public image. In this work we empirically characterize the power and energy consumed by different types of servers. In particular, in order…