Prof Peter Gill

BSc (Auckland), MSc (Auckland), PhD (ANU)
Professor of Theoretical Quantum Chemistry
College of Science

Areas of expertise

  • Quantum Chemistry 030701
  • Theoretical And Computational Chemistry 0307
  • Atomic, Molecular, Nuclear, Particle And Plasma Physics 0202


Prof Gill was born in Auckland in 1962.  After obtaining BSc and MS degrees from the University of Auckland, he undertook doctoral research at the ANU under the supervision of Leo Radom.  He then spent five years as a postdoc with John Pople (1998 Nobel Laureate) before leading research groups at Massey University (1993-96), the University of Cambridge (1996-99), the University of Nottingham (1999-04) and, finally, ANU.

He founded Q-Chem Inc, a quantum chemistry software company, in 1993 and has been its president since 1998.  He was awarded the 1999 Dirac medal, the 2005 Pople medal, the 2011 Schrödinger medal, the 2013 Fukui medal, and the 2014 medal of the Association of Molecular Modellers of Australasia.  He was elected president of the World Association of Theoretical and Computational Chemists in 2017.

Current student projects

SC McKenzie, "New approaches to explicitly correlated methods"

Past student projects

CJ Ball (2018), "Finite uniform electron gases"

GM Barca (2017), "Single-determinant excited-state models"

LK McKemmish (2014), "Mixed Gaussian-Ramp basis sets"

J Deng (2012), "Novel perturbative methods in quantum chemistry"

T Limpanuparb (2011), "Applications of resolutions of two-electron operators"

YA Bernard (2010), "Applications of posmom in quantum chemistry"

SH Chien (2007), "New approaches to the gridless density functional theory"

CY Lin (2006), "Computational methods in vibrational spectroscopy"

DP O'Neill (2005), "Electron correlation by Wigner intracules"

S Ghosh (2002), "Restricted Hartree-Fock calculations on finite jellium"

N Nair (2001), "New directions in hybrid density functional theory"

ATB Gilbert (2001), "Density methods in quantum chemistry"

RD Adamson (1998), "Novel methods for large molecules in quantum chemistry"

JP Dombroski (1997), "The KWIK algorithm for Coulomb interactions and its applications"


Projects and Grants

Grants information is drawn from ARIES. To add or update Projects or Grants information please contact your College Research Office.

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Updated:  28 October 2020 / Responsible Officer:  Director (Research Services Division) / Page Contact:  Researchers