Onetep

ONETEP is a linear-scaling density functional theory software package able to run on parallel computers[1]. It uses a basis of non-orthogonal generalized Wannier functions (NGWFs) expressed in terms of periodic cardinal sine (psinc) functions, which are in turn equivalent to a basis of plane-waves. ONETEP therefore combines the advantages of the plane-wave approach (controllable accuracy and variational convergence of the total energy with respect to the size of the basis) with computational effort that scales linearly with the size of the system [2]. The ONETEP approach involves simultaneous optimization of the density kernel (a generalization of occupation numbers to non-orthogonal basis, which represents the density matrix in the basis of NGWFs) and the NGWFs themselves. The optimized NGWFs then provide a minimal localized basis set, which can be considerably smaller than the unoptimized basis sets used in most approaches.

ONETEP has been developed by a group of UK academics based at Cambridge University, Southampton University and Imperial College London. It is available free to UK academics, and licenses can be obtained for non-UK academic usage from the developers or through Accelrys' Materials Studio package.

Official website: http://www2.tcm.phy.cam.ac.uk/onetep/Main/HomePage Wikipedia entry: http://en.wikipedia.org/wiki/ONETEP

For queries about this topic, contact Chris-Kriton Skylaris.

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Projects

Development of wide-ranging functionality in ONETEP

Chris-Kriton Skylaris (Investigator), Jacek Dziedzic

ONETEP is at the cutting edge of developments in first principles calculations. However, while the fundamental difficulties of performing accurate first-principles calculations with linear-scaling cost have been solved, only a small core of functionality is currently available in ONETEP which prevents its wide application. In this collaborative project between three Universities, the original developers of ONETEP will lead an ambitious workplan whereby the functionality of the code will be rapidly and significantly enriched.

Electrostatic embedded energy calculations of proteins, using the ONETEP DFT code

Chris-Kriton Skylaris (Investigator), Stephen Fox, Chris Pittock

Calculating the energy of a biomolecule in solvent, using quantum mechanics (QM) is possible, but extremely challenging, even with linear-scaling QM methods like ONETEP. Using electrostatic embedding, a novel twist on the existing QM/MM method is used to calculate the binding energy of a small ligand to a solvated protein, increasing the accuracy and realism of our general project work.

Sustainable domain-specific software generation tools for extremely parallel particle-based simulations

Chris-Kriton Skylaris (Investigator)

A range of particle based methods (PBM) are currently used to simulate materials in chemistry, engineering, physics and biophysics. The 4 types of PBM considered directly in the proposed are molecular dynamics (MD), the ONETEP quantum mechanics-based program, discrete element modelling (DEM), and smoothed particle hydrodynamics (SPH).
The overall research objective is to develop a sustainable tool that will deliver, in the future, cutting edge research applicable to applications ranging from dam engineering to atomistic drug design.

People

Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)

Jacek Dziedzic
Research Fellow, Chemistry (FNES)

Stephen Fox
Postgraduate Research Student, Chemistry (FNES)

Quintin Hill
Postgraduate Research Student, Chemistry (FNES)

Chris Pittock
Postgraduate Research Student, Chemistry (FNES)

Alvaro Ruiz-Serrano
Postgraduate Research Student, Chemistry (FNES)

Petrina Butler
Administrative Staff, Research and Innovation Services