Takeshi Yanai

Institute for Molecular Science

Projects

(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…