个人简介

Peter Gill graduated from the University of Auckland with a MSc (Hons) and received his PhD from the Australian National University. He has since held positions at Camegie-Mellon University (1988-1993), Massey University (1993-1996), University of Cambridge (1996-1999) and the University of Nottingham (1999-2004) before being appointed Professor at the Research School of Chemistry. He has been awarded the Dirac Medal (1999), the Pople Medal (2005), and the Schr?dinger Medal (2011).

研究领域

Theoretical quantum chemistry

Quantum chemistry is the discipline in which the laws of quantum mechanics are applied to understand and predict molecular behaviour. As we enter the 21st century, one of the scientific “grand challenges” is to find ways to extend quantum chemistry’s realm to the study of large systems, especially those of biological interest, without using impracticable amounts of computer time. We are contributing to this exhilarating field in several ways.

近期论文

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Barca, G, Loos, P & Gill, P 2016, 'Many-Electron Integrals over Gaussian Basis Functions. I. Recurrence Relations for Three-Electron Integrals', Journal of Chemical Theory and Computation (JCTC), vol. 12, no. 4, pp. 1735-1740. Shao, Y, Gan, Z, Epifanovsky, E et al 2015, 'Advances in molecular quantum chemistry contained in the Q-Chem 4 program package', Molecular Physics, vol. 113, no. 2, pp. 184-215. Loos, P, Ball, C & Gill, P 2015, 'Chemistry in one dimension', Physical Chemistry Chemical Physics, vol. 17, no. 5, pp. 3196-3206. Deng, J, Gilbert, A & Gill, P 2015, 'MP2[V] - A simple approximation to second-order m??ller-plesset perturbation theory', Journal of Chemical Theory and Computation (JCTC), vol. 11, no. 4, pp. 1639-1644. Ball, C & Gill, P 2015, 'Chem1D: a software package for electronic structure calculations on one-dimensional systems', Molecular Physics, vol. 113, no. 13-14, pp. 1843-1857. Agboola, D, Knol, A, Gill, P et al 2015, 'Uniform electron gases. III. Low-density gases on three-dimensional spheres', Journal of Chemical Physics, vol. 143, no. 8, pp. 084114/1-6. Loos, P, Bloomfield, N & Gill, P 2015, 'Communication: Three-electron coalescence points in two and three dimensions', Journal of Chemical Physics, vol. 143, no. 18, pp. 181101/1-4. Loos, P & Gill, P 2014, 'Exact wave functions for concentric two-electron systems', Physics Letters A, vol. 378, no. 4, pp. 329-333. Loos, P, Ball, C & Gill, P 2014, 'Uniform electron gases. II. The generalized local density approximation in one dimension', Journal of Chemical Physics, vol. 140, no. 18, pp. 18A524/1-11. Barca, G, Gilbert, A & Gill, P 2014, 'Communication: Hartree-Fock description of excited states of H2', Journal of Chemical Physics, vol. 141, no. 11, pp. 111104/1-4. Chan, B, Gilbert, A, Gill, P et al 2014, 'Performance of density functional theory procedures for the calculation of proton-exchange barriers: Unusual behavior of M06-type functionals', Journal of Chemical Theory and Computation (JCTC), vol. 10, no. 9, pp. 3777-3783. McKemmish, L, Gilbert, A & Gill, P 2014, 'Mixed ramp-Gaussian basis sets', Journal of Chemical Theory and Computation (JCTC), vol. 10, no. 10, pp. 4369-4376. Gill, P, Loos, P & Agboola, D 2014, 'Basis functions for electronic structure calculations on spheres', Journal of Chemical Physics, vol. 141, no. 24, pp. 244102/1-4. Bernard, Y, Loos, P & Gill, P 2013, 'Distribution of r12 · p12 in quantum systems', Molecular Physics, vol. 111, no. 16-17, pp. 2414-2426. Loos, P & Gill, P 2013, 'Uniform electron gases. I. Electrons on a ring', The Journal of Chemical Physics, vol. 138, no. 16, pp. 164124/1-9. Limpanuparb, T, Milthorpe, J, Rendell, A et al 2013, 'Resolutions of the Coulomb operator: VII. Evaluation of long-range Coulomb and exchange matrices', Journal of Chemical Theory and Computation (JCTC), vol. 9, no. 2, pp. 863-867. Krylov, A & Gill, P 2013, 'Q-Chem: an engine for innovation', Wiley Interdisciplinary Reviews - Computational Molecular Science, vol. 3, no. 3, pp. 317-326. Loos, P & Gill, P 2012, 'Harmonically trapped jellium', Molecular Physics, vol. 110, no. 19-20, pp. 2337-2342. Dominici, D, Gill, P & Limpanuparb, T 2012, 'A remarkable identity involving Bessel functions', Proceedings of the Royal Society of London Series A: Mathematical, Physical and Engineering Sciences, vol. 468, no. 2145, pp. 2667-2681. McKemmish, L & Gill, P 2012, 'Gaussian expansions of orbitals', Journal of Chemical Theory and Computation (JCTC), vol. 8, no. 12, pp. 4891-4898.