Robert Harrison

Integrated Multiscale Modeling of Molecular Computing Devices

Lead Institution

University of Tennessee

Principal Investigator

Robert Harrison

Project type

Exploratory Research

We will develop and apply methods to understand the transport of electrons across devices formed from one or more molecules and also to understand the formation and structure of self-assembled…

(GC3)Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides

Lead Institution

University of Tennessee

Principal Investigator

Robert Harrison

Project type

Capability Research

This proposal represents five separate DOE-funded projects that share a common interest in the electronic structure of actinide containing systems. Such systems are critical to DOE's…

Accurate Ground and Excited State PES of Ozone

Lead Institution

University of Vienna

Principal Investigator

Hans Lischka

Project type

Exploratory Research

(emsl29)Computational Quantum Chemistry

Lead Institution

University of Georgia

Principal Investigator

Henry Schaefer

Project type

Capability Research

To gain experience in the use of the EMSL computational resources and in the development of programs for massively parallel computers in preparation for collaboration in the DOE BES SciDAC project. …

(gc3-2002)Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on molecular orbital theory and density functional theory with the proper treatment of relativistic effects to study complexes…

(emsl3410) Relativistic many-electron theories

Lead Institution

University of Illinois at Urbana-Champaign

Principal Investigator

So Hirata

Project type

Capability Research

We propose to develop a series of highly accurate electron correlation theories (configuration interaction theory upto CISDTQ, coupled-cluster theory upto CCSDTQ, many-body perturbation theory upto…

A Grid-Based Exact or High-Accuracy Solution of The Electronic Schr?dinger Equation

Lead Institution

University of Illinois at Urbana-Champaign

Principal Investigator

So Hirata

Project type

Exploratory Research

The orthodox technique of handling the electron-correlation problem in molecular orbital theory has been to expand an n-electron wave function by a superposition of products (determinants) of one…

Chemical Discovery Through Advanced Computing

Lead Institution

University of Tennessee

Principal Investigator

Robert Harrison

Project type

Exploratory Research

We plan to model using classical and quantum approaches the novel electronic and optical properties of single molecule PPV (MPV) systems on glass substrates. This is in collaboration with…

Projects