U of I

So Hirata

Professor
Department of Chemistry

A520 CLSL MC712
600 S. Mathews Ave.
Urbana, IL 61801-3364

Tel: (217) 244-0629
Fax: (217) 244-3186
Email: sohirata@illinois.edu

Tensor Contraction Engine

What is TCE? The tensor contraction engine (TCE) is symbolic computing software for ab initio electron-correlation theories. It automates the formula derivation, algorithm generation, and code synthesis processes for a range of single-reference electron-correlation theories such as those listed in this page. The associated graphical user interface lets you derive and implement the tensor contraction part of the program of, for example, the coupled-cluster singles and doubles (CCSD) method within minutes mostly by mouse clicks.

Tutorial (with audio; ~6 minutes)

How can TCE be installed and executed? TCE is written in python and executes on any operating system that supports python which includes Mac OS, Windows, and Linux without any compilation or installation process. Just download the following three python source codes (right click and "save link as" without altering the file names) and keep them in one directory. With Mac OS, start an X terminal and issue the command "python ccc.py" in the directory.

ccc.py; oce.py; tce.py

Copyright (2012) So Hirata. Licensed under the Educational Community License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at http://www.osedu.org/licenses/ECL-2.0. Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.

Where can more details of TCE be found? S. Hirata, The Journal of Physical Chemistry A, 107, 9887–9897 (2003), “Tensor contraction engine: abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories”; S. Hirata, The Journal of Chemical Physics 121, 51–59 (2004), “Higher-order equation-of-motion coupled-cluster methods.”; S. Hirata, Theoretical Chemistry Accounts 116, 2–17 (2006) “Symbolic algebra in quantum chemistry.”

TCE has been developed by So Hirata at Pacific Northwest National Laboratory, University of Florida, and University of Illinois at Urbana-Champaign with contributions from Muneaki Kamiya (ionization and electron attachment) and Peng-Dong Fan (perturbation corrections) at University of Florida. TCE generates codes for NWChem developed by Pacific Northwest National Laboratory and distributed as open-source under the Educational Community License version 2.0. So Hirata thanks Dr. Robert J. Harrison, Dr. Marcel Nooijen, Dr. Alexander A. Auer, Dr. David E. Bernholdt, Dr. Venkatesh Choppella, Dr. P. Sadayappan, Dr. Gerald Baumgartner, Dr. Daniel Cociorva, Dr. Russell Pitzer, Dr. J. Ramanujam, Dr. Jarek Nieplocha, Dr. Theresa L. Windus, Dr. Michel Dupuis, Dr. Takeshi Yanai, and Dr. Kimihiko Hirao. A newer, more advanced version of TCE has also been developed by Toru Shiozaki, Muneaki Kamiya, Edward Valeev, and So Hirata for explicitly correlated methods.