Survey of classical density functionals for modelling hydrogen physisorption at77K

Survey of classical density functionals for modelling hydrogen physisorption at 77K.

This work surveys techniques based on classical density functionals for modeling the quantum dispersion of physisorbed hydrogen at 77K. Two such techniques are examined in detail. The first is based on the "open ring approximation" (ORA) of Broukhno et al., and it is compared with a technique based on the semiclassical approximation of Feynman and Hibbs (FH). For both techniques, a standard cla...

Hydrogen Storage by Physisorption on Porous Materials

Concentration Inequalities for Density Functionals

Estimating various kinds of entropy, mutual information, divergence, and other kinds of integral functionals of probability densities in a statistically consistent manner is of great importance in many machine learning tasks. Although this is a fundamental problem in nonparametric statistics, to the best of our knowledge there have been no finite sample exponential concentration bounds derived ...

Improved density functionals for water.

The accuracy of existing density functional methods for describing the noncovalent interaction energies in small water clusters is investigated by testing 25 density functionals against a data set of 28 water dimers and 8 water trimers whose structures are taken from the literature and from simulations. The most accurate functionals are found to be PW6B95 with a mean unsigned error of 0.13 kcal...

Development of density functionals for thermochemical kinetics.

A density functional theory exchange-correlation functional for the exploration of reaction mechanisms is proposed. This functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts at such a functional, this improved accuracy does not come at the expense of equilibrium properties. This makes it a genera...