Grids the collection of heterogeneous computers spread across the globe present a new paradigm for the large scale problems in variety of fields. We discuss two representative cases in the area of condensed matter physics outlining the widespread applications of the Grids. Both the problems involve calculations based on commonly used Density Functional Theory and hence can be considered to be o...

A statistical mechanical expression for the anisotropic surface (anchoring) en~ ergy of a nematic polymer melt is derived m the molecular field approximation using the density functional approach It is shown that this

We investigate the statistical properties of maximum entropy density estimation, both for the complete data case and the incomplete data case. We show that under certain assumptions, the generalization error can be bounded in terms of the complexity of the underlying feature functions. This allows us to establish the universal consistency of maximum entropy density estimation.

Zhaoyang Wei 1,2, Nanying Ning 1,2, Liqun Zhang 1,2, Ming Tian 1,2,* and Jianguo Mi 1,* 1 State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China; [email protected] (Z.W.); [email protected] (N.N.); [email protected] (L.Z.) 2 Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materia...

Ning Wang, ∗ Xizhen Wu, Zhuxia Li, 3, 4 Min Liu, and Werner Scheid Institute for Theoretical Physics at Justus-Liebig-University, D-35392 Giessen, Germany China Institute of Atomic Energy, Beijing 102413, P. R. China Institute of Theoretical Physics, Chinese Academic of Science, Beijing 100080, P. R. China Nuclear Theory Center of National Laboratory of Heavy Ion Accelerator, Lanzhou 730000, P....

1.

For the past 30 years density functional theory has been the dominant method for the quantum mechanical simulation of periodic systems. In recent years it has also been adopted by quantum chemists and is now very widely used for the simulation of energy surfaces in molecules. In this lecture we introduce the basic concepts underlying density functional theory and outline the features that have ...