Many-Body Computational Methods for Electronic Structure of Cluster and Molecular Nanosystems

North Carolina State University, Raleigh NC

Investigators

Abstract

0102668 Mitas This award supports research on many-body computational approaches for electronic and atomic structures of real materials. Research focuses on further developing quantum Monte Carlo (QMC) methods and on their applications to nanoscale systems. One focus of the work is to expand the capabilities of QMC for calculations of Born-Oppenheimer forces on ions, excited states and optical absorption, the effects of zero point motion on excitations in systems with light atoms. The PI will use QMC together with these enhancements, to investigate molecular nanosystems and clusters with promising potential for scientific discoveries and applications. Specific activities include: determining the electronic structure of thiolate derivatives which are being explored as prototypes for molecular devices, and determining optical and structural properties, and excited states of SinHm and SinOlHm nanocrystals which exhibit ultrabright luminescence effects. An important aspect of this activity is the training of undergraduates and graduate students in advanced electronic structure methods and in efficient use of parallel and distributed computational platforms at national supercomputing facilities. %%% This grant supports research and education in computational methods that can determine the quantum states of electrons and their excitation energies in nanostructures to high accuracy. The PI plans to develop extensions of existing methods to enable the accurate determination of atomic positions, electronic excited states, and optical absorption spectra. These enhanced quantum Monte Carlo-based tools will be applied to specific nanoscale structures of atoms and molecules that are of fundamental interest and may have direct impact on nanoelectronics and other emerging technologies. ***