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NEW4NEW

New methods for new materials

Total Cost €

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EC-Contrib. €

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Partnership

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Project "NEW4NEW" data sheet

The following table provides information about the project.

Coordinator
USTAV FYZIKALNI CHEMIE J. HEYROVSKEHO AV CR, v. v. i. 

Organization address
address: DOLEJSKOVA 2155/3
city: PRAHA
postcode: 182 23
website: www.jh-inst.cas.cz

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Czech Republic [CZ]
 Project website http://quantum.karlov.mff.cuni.cz/
 Total cost 154˙720 €
 EC max contribution 154˙720 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2014
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2015
 Duration (year-month-day) from 2015-04-01   to  2017-03-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    USTAV FYZIKALNI CHEMIE J. HEYROVSKEHO AV CR, v. v. i. CZ (PRAHA) coordinator 154˙720.00

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 Project objective

Computational modelling of molecules and materials has had a great impact on understanding experimental observations and suggesting new routes for development. A prominent example are chemical reactions where modelling allows one to follow the motion of atoms and to obtain a detailed insight into the process. To model chemical reactions, quantum mechanics for electrons is needed and currently the most widely used method for this task is Kohn-Sham density functional theory (DFT). DFT is exact in principle, but in practice, different approximations are made. These approximations affect the accuracy of description of both strong intramolecular forces (chemical bonds) and weaker intermolecular interactions (e.g., van der Waals forces). If the errors are significant, one can obtain misleading results.

Systems where an accurate description of both strong and weak forces is crucial are molecules in porous materials, such as zeolites. Zeolites are important industrial catalysts and also perspective materials for gas separation. During the catalytic process, molecules interact first weakly with the zeolite before chemical reaction takes place. Therefore, if we want to further improve the function of porous materials or develop new ones with desired chemical activity, we need to be able to model reliably both strong and weak forces.

It is the goal of this project to develop new reliable methods that will enable the development of new materials. This goal will be accomplished by combining state-of-the-art DFT approximations for modelling strong and weak interactions and implementing promising schemes recently proposed. Using the expertise of the host group, we will use data available for zeolites and molecules in zeolites to validate the methods and understand their accuracy. The ability to model reliably processes in porous materials will have a large impact on the development of materials in a range of fields, including materials for solving future energy needs.

 Publications

year authors and title journal last update
List of publications.
2016 Peitao Liu, Merzuk Kaltak, Jiří Klimeš, Georg Kresse
Cubic scaling G W : Towards fast quasiparticle calculations
published pages: 165109, ISSN: 2469-9950, DOI: 10.1103/PhysRevB.94.165109
Physical Review B 94/16 2019-07-24
2016 Jiří Klimeš
Lattice energies of molecular solids from the random phase approximation with singles corrections
published pages: 94506, ISSN: 0021-9606, DOI: 10.1063/1.4962188
The Journal of Chemical Physics 145/9 2019-07-24

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The information about "NEW4NEW" are provided by the European Opendata Portal: CORDIS opendata.

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