This report summarizes the research objectives achieved in this project during the period 0301-2009 to 12-31-2011. Computational techniques have been developed that enable electronic structure calculations at macroscopic scales by seamless bridging of the quantum length-scale with continuum. The various components of the developed multi-scale scheme include (i) real-space formulation of density...

In view of further application to the study of molecular and atomic sticking on dust particles, we investigated the capability of the ‘‘freeze-and-thaw’’ cycle of the Kohn–Sham equations with constrained electron density ~KSCED! to describe potential energy surfaces of weak van der Waals complexes. We report the results obtained for C6H6 ̄X ~X5O2, N2, and CO! as test cases. In the KSCED formalis...

Karlheinz Schwarz 1,*, Lu J. Sham 2, Ann E. Mattsson 3 and Matthias Scheffler 4,5 1 Institute for Materials Chemistry, Vienna University of Technology, A-1060 Vienna, Getreidemarkt 9/165, Austria 2 Department of Physics, University of California San Diego, La Jolla, CA 92093-0319, USA; [email protected] 3 Multi Scale Science, Sandia National Laboratories, Albuquerque, NM 87185-1322, USA; aematts@s...

The ∂̄b complex on the boundary of a complex manifold was first formulated by Kohn-Rossi [KR] to study the boundary values of holomorphic functions and holomorphic extensions. In this paper we study ∂̄b and b on a CR manifold of arbitrary codimension. When the CR manifold M is of codimension 1 and strongly pseudoconvex (or more generally, when M satisfies condition Y (q)), Kohn [K2] proved that b...

Abstract We compute the leading coefficient in asymptotic expansion of eigenvalue counting function for Kohn Laplacian on spheres. express as an infinite sum and integral.

We introduce a new implementation of time-dependent density-functional theory which allows the entire spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a single standard ground-state calculation. This method is particularly well suited for large systems and/or large basis sets, such as plane waves or real-space grids. By using a superoperator...