Peng-Dong Fan

Pacific Northwest National Laboratory

Projects

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The goal of this project is to apply powerful new simulation techniques to tackle computationally challenging problems in chemical dynamics, with special emphasis on electrochemistry, heterogeneous…

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…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The objective of this project is to develop and apply innovative high-performance computing techniques and simulation methods in order to address computationally challenging problems in chemical…