Haynes, Peter - Imperial College London

个人简介

Peter is Professor of Theory and Simulation of Materials, a post held jointly between the departments of Materials and Physics and associated with the Thomas Young Centre. His research interests focus on the development of new linear-scaling methods for performing large-scale first-principles quantum-mechanical simulations and their application to materials science, nanotechnology and biological systems. He is an author of the ONETEP code and was awarded the Maxwell Medal and Prize for Computational Physics by the Institute of Physics in 2010. He is the Director of the EPSRC Centre for Doctoral Training in Theory and Simulation of Materials, which offers at least ten funded PhD studentships each year. Peter studied Natural Sciences at Christ's College, Cambridge, specialising in Theoretical Physics, and completed his doctorate in the Theory of Condensed Matter group at the Cavendish Laboratory in 1998. After that he held the Thomas Nevile Research Fellowship at Magdalene College, the Ramon Jenkins Senior Research Fellowship at Sidney Sussex College and was a Royal Society University Research Fellow from 2005 until 2013. He joined Imperial College London in June 2007.

研究领域

Density-functional theory (DFT) is a quantum-mechanical theory that allows the properties of materials to be calculated from first principles or ab initio i.e. without making any prior assumptions about how the system under study should behave. This means it can even predict the properties of materials that have not yet been made. DFT is popular because it is sufficiently accurate for many purposes at a computational cost that is relatively cheap. The computational cost of conventional DFT calculations scales as the cube of the system-size, limiting traditional methods to a few hundred atoms. My research focuses on the development of linear-scaling methods, their implementation within the ONETEP code and their application to the study of nanoparticles and biological systems in particular. A distinctive feature of the ONETEP method is the optimization of local orbitals (as shown in a barium titanate crystal above) in a manner equivalent to the plane-wave pseudopotential method used in the most popular conventional DFT methods.

近期论文

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Bogatko S, Haynes PD, Sathian J, Wade J, Kim J-S, Tan K-J, Breeze J, Salvadori E, Horsfield A, Oxborrow Met al., 2016, Molecular Design of a Room-Temperature Maser, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 120, Pages: 8251-8260, ISSN: 1932-7447 Elliott JD, Poli E, Scivetti I, Ratcliff LE, Andrinopoulos L, Dziedzic J, Hine NDM, Mostofi AA, Skylaris C-K, Haynes PD, Teobaldi Get al., 2016, Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes, Advanced Science, Pages: 1600153-1600153, ISSN: 2198-3844 Poli E, Elliott JD, Ratcliff LE, Andrinopoulos L, Dziedzic J, Hine NDM, Mostofi AA, Skylaris C-K, Haynes PD, Teobaldi Get al., 2016, The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 28, ISSN: 0953-8984 Siroki G, Lee DKK, Haynes PD, Giannini Vet al., 2016, Single-electron induced surface plasmons on a topological nanoparticle, Nature Communications, Vol: 7, ISSN: 2041-1723 Tait EW, Ratcliff LE, Payne MC, Haynes PD, Hine NDMet al., 2016, Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 28, ISSN: 0953-8984 Zuehlsdorff TJ, Haynes PD, Hanke F, Payne MC, Hine NDMet al., 2016, Solvent Effects on Electronic Excitations of an Organic Chromophore, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 12, Pages: 1853-1861, ISSN: 1549-9618 Abdulla M, Refson K, Friend RH, Haynes PDet al., 2015, A first-principles study of the vibrational properties of crystalline tetracene under pressure, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 27, ISSN: 0953-8984 Corsini NRC, Zhang Y, Little WR, Karatutlu A, Ersoy O, Haynes PD, Molteni C, Hine NDM, Hernandez I, Gonzaez J, Rodriguez F, Brazhkin VV, Sapelkin Aet al., 2015, Pressure-Induced Amorphization and a New High Density Amorphous Metallic Phase in Matrix-Free Ge Nanoparticles, NANO LETTERS, Vol: 15, Pages: 7334-7340, ISSN: 1530-6984 Zuehlsdorff TJ, Hine NDM, Payne MC, Haynes PDet al., 2015, Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals, JOURNAL OF CHEMICAL PHYSICS, Vol: 143, ISSN: 0021-9606 Goode AE, Hine NDM, Chen S, Bergin SD, Shaffer MSP, Ryan MP, Haynes PD, Porter AE, McComb DWet al., 2014, Mapping functional groups on oxidised multiwalled carbon nanotubes at the nanometre scale, CHEMICAL COMMUNICATIONS, Vol: 50, Pages: 6744-6747, ISSN: 1359-7345 Cole DJ, Chin AW, Hine NDM, Haynes PD, Payne MCet al., 2013, Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, Vol: 4, Pages: 4206-4212, ISSN: 1948-7185 Corsini NRC, Greco A, Hine NDM, Molteni C, Haynes PDet al., 2013, Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory, JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606 Janssen JL, Beaudin J, Hine NDM, Haynes PD, Cote Met al., 2013, Bromophenyl functionalization of carbon nanotubes: an ab initio study, NANOTECHNOLOGY, Vol: 24, ISSN: 0957-4484 Lever G, Cole DJ, Hine NDM, Haynes PD, Payne MCet al., 2013, Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 25, ISSN: 0953-8984 Ratcliff LE, Haynes PD, 2013, Ab initio calculations of the optical absorption spectra of C-60-conjugated polymer hybrids, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 15, Pages: 13024-13031, ISSN: 1463-9076 Silas PK, Haynes PD, Yates JR, 2013, Evolution of the Fermi surface of arsenic through the rhombohedral to simple-cubic phase transition: A Wannier interpolation study, PHYSICAL REVIEW B, Vol: 88, ISSN: 1098-0121 Zuehlsdorff TJ, Hine NDM, Spencer JS, Harrison NM, Riley DJ, Haynes PDet al., 2013, Linear-scaling time-dependent density-functional theory in the linear response formalism, JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606 Avraam PW, Hine NDM, Tangney P, Haynes PDet al., 2012, Fermi-level pinning can determine polarity in semiconductor nanorods, PHYSICAL REVIEW B, Vol: 85, ISSN: 1098-0121 Hine NDM, Avraam PW, Tangney P, Haynes PDet al., 2012, Linear-Scaling Density Functional Theory Simulations of Polar Semiconductor Nanorods, 3rd Workshop on Theory, Modelling and Computational Methods for Semiconductor Materials and Nanostructures (TMCS), Publisher: IOP PUBLISHING LTD, ISSN: 1742-6588 Al-Jamal KT, Nerl H, Mueller KH, Ali-Boucetta H, Li S, Haynes PD, Jinschek JR, Prato M, Bianco A, Kostarelos K, Porter AEet al., 2011, Cellular uptake mechanisms of functionalised multi-walled carbon nanotubes by 3D electron tomography imaging, NANOSCALE, Vol: 3, Pages: 2627-2635, ISSN: 2040-3364