Professor Nicholas Handy FRS 1941-2012

Professor Handy retired from his Cambridge Professorship on September 30, 2004

Our principal research effort has been in the areas of quantum chemistry, density functional theory (DFT) and theoretical spectroscopy.

Over many years we have contributed to advances in quantum chemistry, in particular with contributions to full configuration interaction, Møller-Plesset theory and gradient theory. For the last ten years we have been promoting DFT as a valuable computational tool for chemistry. In particular we have attempted to understand the reasons for its success, as well as developing new functionals. More recently we have advocated a return to the use of Slater-type basis functions, instead of Gaussian-type basis functions, in computational chemistry. This arises because of the availability of accurate molecular quadrature techniques.

We are also continuing our work using the variational method to obtain rovibrational energy levels and spectra of polyatomic molecules. We now recommend the use of MULTIMODE, which is a normal coordinate program using the Watson Hamiltonian. Recently we have introduced one large amplitude motion using the theory of the Miller-Handy-Adams Reaction Path Hamiltonian.

A conference in honour of Professor Handy is being held in Cambridge, July 24-29, 2004. See http://www.ccqc.uga.edu/Handy/

Selected Publications

Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarisabilities. D. J. Tozer and N. C. Handy. J. Chem. Phys. 109, 10180 (1998).

Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds? D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos and L. Serrano-Andres. Molec. Phys. 97, 859 (1999).

Left-Right Correlation Energy. N. C. Handy and A. J. Cohen, Molec. Phys. 99, 403, (2001).

The Rovibrational Levels of Ammonia. S. M. Colwell, S. Carter and N. C. Handy, Molec. Phys. , 101, 523 (2003).

Density Functional Calculations, using Slater basis sets, with Exact Exchange. M.A. Watson, N. C. Handy and A. J. Cohen, J. Chem. Phys. 119, 6475 (2003).

Recent publications from the department database

Exchange and Correlation in Density Functional Theory and Quantum Chemistry
Peach MJG, Tozer DJ, Handy NC
INT J QUANTUM CHEM 2011, 563—569. DOI: 10.1002/qua.22442

High torsional vibrational energies of H2O2 and CH3OH studied by MULTIMODE with a large amplitude motion coupled to two effective contraction schemes
Carter S, Handy NC, Bowman JM
molecular vibrations, methanol, torsional motion, quantum methods, AB-INITIO, MOLECULES, METHANOL 2009, 107, 727—737. DOI: 10.1080/00268970802467986

Exchange and dynamic correlation
Handy NC
density functional theory, exchange, dynamic correlation, HYDROGEN MOLECULE, CORRELATION-ENERGY, GROUND-STATE, DENSITY, APPROXIMATION 2009, 107, 721—726. DOI: 10.1080/00268970802416074

The importance of Colle-Salvetti for computational density functional theory
Handy NC
CORRELATION-ENERGY 2009, 123, 165—169. DOI: 10.1007/s00214-009-0522-3

Vibrational energy levels for the electronic ground state of the diazocarbene (CNN) molecule
Carter S, Handy NC, Yamaguchi Y, Turney JM, Schaefer HF
vibrational energy levels, electronic ground state, diazocarbene, ICMRCI, CASSCF, COUPLED-CLUSTER METHOD, FREE RADICAL NCN, SPACE SCF METHOD, CONFIGURATION-INTERACTION, MATRIX-ISOLATION, AB-INITIO, ULTRAVIOLET SPECTRA, INFRARED-SPECTRUM, SPECTROSCOPY, SINN 2008, 106, 357—365. DOI: 10.1080/00268970701834658