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CC4SOL SIGNED

Towards chemical accuracy in computational materials science

Total Cost €

0

EC-Contrib. €

0

Partnership

0

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 CC4SOL project word cloud

Explore the words cloud of the CC4SOL project. It provides you a very rough idea of what is the project "CC4SOL" about.

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Project "CC4SOL" data sheet

The following table provides information about the project.

Coordinator
TECHNISCHE UNIVERSITAET WIEN 

Organization address
address: KARLSPLATZ 13
city: WIEN
postcode: 1040
website: www.tuwien.ac.at

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 Austria [AT]
 Total cost 1˙460˙826 €
 EC max contribution 1˙460˙826 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2016-STG
 Funding Scheme ERC-STG
 Starting year 2017
 Duration (year-month-day) from 2017-07-01   to  2022-06-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    TECHNISCHE UNIVERSITAET WIEN AT (WIEN) coordinator 1˙460˙826.00
2    MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV DE (MUENCHEN) participant 0.00

Map

 Project objective

This project aims at the development of a novel toolbox of ab-initio methods that approximate the true many-electron wavefunction using systematically improvable perturbation and coupled-cluster theories. The demand and prospects for these methods are excellent given that the highly-accurate coupled-cluster theories can predict atomization- and reaction energies in a wide range of solids and molecules with chemical accuracy (≈43 meV). However, the computational cost involved inhibits their widespread use in the field of materials science so far. A multitude of suggested developments in the present proposal hold the promise to reduce the computational cost beyond what is currently considered possible by the community. These include explicit correlation methods that augment the conventional wavefunction expansion with terms that depend on the electron pair correlation factors. In contrast to the widely-used homogeneous correlation factors, this proposal aims at the investigation of inhomogeneous correlation factors that can also capture van der Waals interactions. Furthermore this proposal seeks to employ a recently developed combination of atom-centered basis functions and plane wave basis sets, maximizing the compactness in the wavefunction expansion. The combination of these ideas bears the potential to reduce the computational cost of coupled-cluster calculations in solids by three orders of magnitude, leading to a breakthrough in the field of highly-accurate ab-initio simulations. As such the study of challenging solid state physics and chemistry problems forms an important part of this proposal. We seek to investigate molecular adsorption and reactions in zeolites and on surfaces, pressure-driven solid-solid phase transitions of two dimensional layered materials and defects in solids. These problems are paradigmatic for van der Waals interactions and strong correlation, and methods that describe their electronic structure accurately are highly sought after.

 Publications

year authors and title journal last update
List of publications.
2019 Andreas Irmler, Andreas Grüneis
Particle-particle ladder based basis-set corrections applied to atoms and molecules using coupled-cluster theory
published pages: 104107, ISSN: 0021-9606, DOI: 10.1063/1.5110885
The Journal of Chemical Physics 151/10 2020-03-24
2019 Andreas Irmler, Alejandro Gallo, Felix Hummel, Andreas Grüneis
Duality of Ring and Ladder Diagrams and Its Importance for Many-Electron Perturbation Theories
published pages: , ISSN: 0031-9007, DOI: 10.1103/physrevlett.123.156401
Physical Review Letters 123/15 2020-03-24
2019 Ke Liao, Xin-Zheng Li, Ali Alavi, Andreas Grüneis
A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
published pages: , ISSN: 2057-3960, DOI: 10.1038/s41524-019-0243-7
npj Computational Materials 5/1 2020-03-24
2019 Igor Ying Zhang, Andreas Grüneis
Coupled Cluster Theory in Materials Science
published pages: , ISSN: 2296-8016, DOI: 10.3389/fmats.2019.00123
Frontiers in Materials 6 2020-03-24
2018 Theodoros Tsatsoulis, Sung Sakong, Axel Groß, Andreas Grüneis
Reaction energetics of hydrogen on Si(100) surface: A periodic many-electron theory study
published pages: 244105, ISSN: 0021-9606, DOI: 10.1063/1.5055706
The Journal of Chemical Physics 149/24 2019-09-25
2019 Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner, Benjamin Ramberger, Georg Kresse, Theodoros Tsatsoulis, Andreas Grüneis, Angelos Michaelides, Dario Alfè
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
published pages: 358-368, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.8b03679
The Journal of Physical Chemistry Letters 10/3 2019-09-25
2018 Thomas Gruber, Ke Liao, Theodoros Tsatsoulis, Felix Hummel, Andreas Grüneis
Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
published pages: , ISSN: 2160-3308, DOI: 10.1103/physrevx.8.021043
Physical Review X 8/2 2019-09-25
2018 Thomas Gruber, Andreas Grüneis
Ab initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory
published pages: 134108, ISSN: 2469-9950, DOI: 10.1103/physrevb.98.134108
Physical Review B 98/13 2019-09-25

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