Role of van der Waals forces in condensed matter: nonempirical theory of nanomaterials and simple biomolecular systems

The unique feature of this proposal for a 5 year continuation grant is to use the full power of a new and highly efficient method, called vdW-DF, to deliver quantum-physical calculations and characterize the role of van der Waals forces in condensed matter systems. We aim to develop a nonempirical account of binding in nanoscale materials and in simple biomolecular systems and to describe the consequences for electron properties and transport. Such materials are inherently sparse, i.e., contain low density regions across which forces are mediated by dispersive or van der Waals interactions. For the very general class of sparse matter our vdW-DF method, developed in a long-standing Chalmers-Rutgers collaboration, is unique in providing access to a nonempirical, yet efficient computational condensed matter account. The project takes off from the documented success of the vdW-DF method and its exceptional international reception. It builds on our work in the present VR project to both help accelerate evaluation and to investigate the accuracy and transferability of vdW-DF. In this continuation project we will deepen and broaden the range of applications, improve methods and implementations, and test vdW-DF results against experiments on molecular adsorption, lubrication, self-organization, and electronic functionality. Within the 5 year period we also intend to begin a simplified description of recognition processes between DNA and protein fragments.

Start date 01/01/2011
End date The project is closed: 31/12/2013

Page manager Published: Thu 31 May 2018.