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Quantum mechanical simulations for the nanoscale

A leading scientific software company and a renowned university research group will jointly develop new, quantum-theory based methods and concepts to allow quantum-mechanical computer simulations of systems in the 100,000 atoms ra... ver más

30/09/2014

SCM

770K€

Presupuesto del proyecto: 770K€

Líder del proyecto

SOFTWARE FOR CHEMISTRY MATERIALS BV No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Ver 2 Participantes

Financiación concedida El organismo FP7 notifico la concesión del proyecto el día 2014-09-30 No tenemos la información de la convocatoria

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Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

2 Participantes

SCM

0.00€ | Lider

Constructor University

N.D. | Participante

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Líder del proyecto

SOFTWARE FOR CHEMISTRY MATERIALS BV No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 770K€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto A leading scientific software company and a renowned university research group will jointly develop new, quantum-theory based methods and concepts to allow quantum-mechanical computer simulations of systems in the 100,000 atoms range, and apply them to study challenging applications. As a result, a new chapter of atomistic computer simulation will be opened, as quantum-mechanical simulations will become feasible to study systems and processes in nanotechnology, biochemistry, supramolecular and inorganic chemistry, and in particular interfaces between these domains. SCM N.V. is an SME founded in 1998 as a spin-off of the VU University in Amsterdam, and has developed since then into one of the market leaders for quantum chemical software. The Computational Materials Science group of Prof. Heine at Jacobs University has a long experience in nanomolecular sciences, including organic and inorganic nanomaterials, spectroscopy, dynamic effects etc. The project is based on recent developments of the Heine group, which rely on an approximate DFT (A-DFT) method which is applicable throughout the periodic table, and which is capable of dealing with systems in the 100,000 atoms range. For highly accurate simulations and spectroscopy, a related hybrid method between DFT and A-DFT (AxDFT) will be developed. The methods will be brought through secondments to SCM where they will be implemented into its software product ADF and brought into the market. The resulting software will be used for challenging applications in the fields of nanoelectromechanics, supramolecular and inorganic chemistry, and nanoporous materials. With this initiative ADF will become significantly more competitive and SCM will strengthen its position on the market of quantum-theory based computer software, which is currently dominated by US-based enterprises. Knowledge is exchanged through extensive secondments of ERs, ESRs and staff ERs. Two workshops are planned to disseminate the product.

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