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- Chris-Kriton Skylaris, P. D. Haynes, Arash A. Mostofi, Mike C. Payne
- The Journal of chemical physics
- 2005

We present ONETEP (order-N electronic total energy package), a density functional program for parallel computers whose computational cost scales linearly with the number of atoms and the number ofâ€¦ (More)

A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statisticalâ€¦ (More)

- Albert P BartÃ³k, Mike C. Payne, Risi Kondor, GÃ¡bor CsÃ¡nyi
- Physical review letters
- 2010

We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanicalâ€¦ (More)

This paper provides a general overview of the methodology implemented in onetep (Order-N Electronic Total Energy Package), a parallel density-functional theory code for largescale first-principlesâ€¦ (More)

- Lucy Heady, Marivi FernÃ¡ndez-Serra, +6 authors Mike C. Payne
- Journal of medicinal chemistry
- 2006

The rational development of specific inhibitors for the approximately 500 protein kinases encoded in the human genome is impeded by a poor understanding of the structural basis for the activity andâ€¦ (More)

- GÃ¡bor CsÃ¡nyi, Tristan Albaret, Mike C. Payne, Alessandro De Vita
- Physical review letters
- 2004

We describe and test a novel molecular dynamics method which combines quantum-mechanical embedding and classical force model optimization into a unified scheme free of the boundary region, and theâ€¦ (More)

- Daniel J. Cole, C.-K. Skylaris, Eeson Rajendra, Ashok R. Venkitaraman, Mike C. Payne
- 2010

A modification of the MM-PBSA technique for calculating binding affinities of biomolecular complexes is presented. Classical molecular dynamics is used to explore the motion of the extended interfaceâ€¦ (More)

An overview of the ONETEP (OrderN Electronic Total Energy Package) code is presented, focusing on the twin aims of overall linear scaling and controlled accuracy. The method is outlined, including aâ€¦ (More)

We present a novel real space formalism for ab initio electronic structure calculations. We use localized non-orthogonal functions that are expressed in terms of a basis set that is equivalent to aâ€¦ (More)

- Daniel J. Cole, Alex W. Chin, Nicholas D. M. Hine, P. D. Haynes, Mike C. Payne
- The journal of physical chemistry letters
- 2013

We present progress toward a first-principles parametrization of the Hamiltonian of the Fenna-Matthews-Olson pigment-protein complex, a molecule that has become key to understanding the role ofâ€¦ (More)