Peter D Haynes
机构: Imperial College London
每年引用次数
引用次数
引用: 4,210
H-指数: 36
I10-指数 : 67
出版物: 154
Linear-scaling first-principles study of a quasicrystalline molecular material
M. Robinson , P.D. Haynes
Chemical Physics Letters 476 ( 1) 73 -77
2
2009
Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations
C.K. Gan , P.D. Haynes , M.C. Payne
Computer Physics Communications 134 ( 1) 33 -40
45
2001
Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ
P.D. Haynes , C.-K. Skylaris , A.A. Mostofi , M.C. Payne
Chemical Physics Letters 422 345 -349
49
2006
Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional
P.D. Haynes , M.C. Payne
Solid State Communications 108 ( 10) 737 -741
13
1998
Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations
P.D. Haynes , M.C. Payne
Computer Physics Communications 102 17 -27
49
1997
Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys : density-functional theory calculations
H. Hasan , P. Mlkvik , P.D. Haynes , V.A. Vorontsov
Materialia 9 100555
7
2020
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
N.D.M. Hine , P.D. Haynes , A.A. Mostofi , C.-K. Skylaris
Computer Physics Communications 180 ( 7) 1041 -1053
127
2009
Linear-Scaling Method for Total Energy Pseudopotential Calculations within Density-Functional Theory
P. D. Haynes , M. C. Payne
APS
1998
Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces
A. Badinski , P. D. Haynes , R. J. Needs
Physical Review B 77 ( 8) 085111
13
2008
Solvent effects on electronic excitations of an organic chromophore.
T. J. Zuehlsdorff , P. D. Haynes , F. Hanke , M. C. Payne
Journal of Chemical Theory and Computation 12 ( 4) 1853 -1861
36
2016
Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra
N. D. M. Hine , P. D. Haynes , A. A. Mostofi , M. C. Payne
Journal of Chemical Physics 133 ( 11) 114111 -114111
42
2010
Diffusion Monte Carlo study of a valley-degenerate electron gas and application to quantum dots
G. J. Conduit , P. D. Haynes
Physical Review B 78 ( 19) 195310
2008
Linear-scaling time-dependent density-functional theory in the linear response formalism
T. J. Zuehlsdorff , N. D. M. Hine , J. S. Spencer , N. M. Harrison
Journal of Chemical Physics 139 ( 6) 064104 -064104
43
2013
Band structure interpolation using optimized local orbitals from linear-scaling density functional theory
L. E. Ratcliff , G. J. Conduit , N. D. M. Hine , P. D. Haynes
Physical Review B 98 ( 12) 125123
10
2018
Erratum: “Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals” [J. Chem. Phys. 143, 204107 (2015)]
T. J. Zuehlsdorff , N. D. M. Hine , M. C. Payne , P. D. Haynes
Journal of Chemical Physics 144 ( 21) 219902 -219902
2016
Implicit and explicit host effects on excitons in pentacene derivatives
R. J. Charlton , R. M. Fogarty , S. Bogatko , T. J. Zuehlsdorff
The Journal of Chemical Physics 148 ( 10) 104108 -104108
12
2018
Are the structures of twist grain boundaries in silicon ordered at 0 K
S. von Alfthan , P. D. Haynes , K. Kaski , A. P. Sutton
Physical Review Letters 96 ( 5) 055505
106
2006
First-principles density-functional calculations using localized spherical-wave basis sets
C. K. Gan , P. D. Haynes , M. C. Payne
Physical Review B 63 ( 20) 205109
15
2001
Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red
T. J. Zuehlsdorff , P. D. Haynes , M. C. Payne , N. D. M. Hine
Journal of Chemical Physics 146 ( 12) 124504
25
2017
Single-electron induced surface plasmons on a topological nanoparticle
G. Siroki , D.K.K. Lee , P. D. Haynes , V. Giannini
Nature Communications 7 ( 1) 12375 -12375
41
2016