M. C. Payne

Physics and Astronomy · Physical Sciences

25h-index2.0kcitations47works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(17), Surface and Thin Film Phenomena(12), High-pressure geophysics and materials(7), Microstructure and mechanical properties(6), Force Microscopy Techniques and Applications(6)

Publications47 total

Ab initio EELS: beyond the fingerprint
2022· 3 cited
Erratum: “Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with <i>in situ</i> optimised local orbitals” [J. Chem. Phys. 143, 204107 (2015)]
The Journal of Chemical Physics·2016· 1 cited
Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with <i>in situ</i> optimised local orbitals
The Journal of Chemical Physics·2015· 36 citedOpen Access
Application of natural bond orbital analysis to linear-scaling density functional theory calculations
2012
Biomolecular simulation with the linear-scaling DFT code ONETEP
2012
Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra
The Journal of Chemical Physics·2010· 44 cited
Structural Properties of Lanthanide and Actinide Compounds within the Plane Wave Pseudopotential Approach
Physical Review Letters·2000· 98 cited
Second-order<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="bold">k</mml:mi><mml:mi>⋅</mml:mi><mml:mi mathvariant="bold">p</mml:mi></mml:math>perturbation theory with Vanderbilt pseudopotentials and plane waves
Physical review. B, Condensed matter·2000· 52 cited
Determination of Transition State Structures Using Large Scale Ab-initio Techniques
ACS symposium series·1999· 4 cited
Extrapolative approaches to Brillouin-zone integration
Physical review. B, Condensed matter·1999· 63 cited
Electronic-structure multiconfiguration calculation of a small cluster embedded in a local-density approximation host
Physical review. B, Condensed matter·1997· 20 cited
Electronic structure multiconfiguration calculation of a small cluster embedded in an LDA host
White Rose Research Online (University of Leeds, The University of Sheffield, University of York)·1997· 1 cited
Site symmetry dependence of repulsive interactions between chemisorbed oxygen atoms on Pt{100}-(1×1)
The Journal of Chemical Physics·1997· 65 cited
Puckering models for the Si(113) surface reconstruction
Physical review. B, Condensed matter·1996· 23 cited
Ab-initio total energy study of uncharged 2:1 clays and their interaction with water
Molecular Physics·1996· 83 cited
First Principles Simulation of Grain Boundary Sliding
Physical Review Letters·1996· 61 cited
Grain boundary sliding: an ab initio simulation
Materials Science and Engineering B·1996· 9 cited
Improved representation of metallic bonding in atomistic simulations
Philosophical Magazine Letters·1996· 5 cited
Grain boundary sliding: an ab initio simulation
Elsevier eBooks·1996
Erratum: Tetrahedral structures and phase transitions in III-V semiconductors [Phys. Rev. B<i>50</i>, 8389 (1994)]
Physical review. B, Condensed matter·1995· 12 citedOpen Access
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Frequent Co-authors

Victor Milman(8), Volker Heine(8), Paul D. Bristowe(6), John D. Joannopoulos(5), J. D. Joannopoulos(4), Chris J. Pickard(4), I. Štich(4), Eugen Tarnow(3), G. P. Francis(3), Carla Molteni(3), Nicholas D. M. Hine(3), Peter D. Haynes(3), M. Needels(2), Ming‐Hsien Lee(2), J. A. White(2), Tim J. Zuehlsdorff(2), I. V. Abarenkov(2), Vladimir Bulatov(2), R. W. Godby(2), А. В. Титов(2)