Preconditioners for Large-Scale Atomistic Simulations
Lead Research Organisation:
University of Cambridge
Department Name: Engineering
Abstract
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Organisations
People |
ORCID iD |
Gabor Csanyi (Principal Investigator) |
Publications
Packwood D
(2016)
A universal preconditioner for simulating condensed phase materials.
in The Journal of chemical physics
Packwood D
(2016)
A universal preconditioner for simulating condensed phase materials.
Bartók AP
(2017)
Machine learning unifies the modeling of materials and molecules.
in Science advances
Mones L
(2018)
Preconditioners for the geometry optimisation and saddle point search of molecular systems.
in Scientific reports
Description | We have developed a general strategy to speeding up the optimisation of the geometry of atomic scale models. Our strategy leads to a gain in computational efficiency of at least a factor of 2 and sometimes more than 10 in a very wide range of examples. The original strategy applied to solids, we have subsequently extended the optimisation strategy to molecules, molecular crystals, and also to finding saddle points. |
Exploitation Route | Two of the PIs have committed to keep working towards the original objective. The software algorithm has been incorporated in a commonly used framework for atomistic modelling (ASE: Atomic Simulation Environment) and recently also Castep (a density functional simulation code in wide commercial and academic use) |
Sectors | Aerospace Defence and Marine Chemicals Energy Manufacturing including Industrial Biotechology Pharmaceuticals and Medical Biotechnology |
Title | module for preconditioned optimisation in the ASE software package |
Description | We implemented a module in the Atomic Simulation Environment (ASE) python package, which enables preconditioned optimisation of atomic configurations. This enhances the efficiency of such optimisations by a significant factor. |
Type Of Technology | Software |
Year Produced | 2016 |
Open Source License? | Yes |
Impact | No impacts yet. |
URL | https://gitlab.com/ase/ase |