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PCCDX SIGNED

Breaking the curse of dimension in heavy-element chemistry

Total Cost €

0

EC-Contrib. €

0

Partnership

0

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 PCCDX project word cloud

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

relevance    toxicity    soup    break    computational    electron    nuclear    synthesis    weak    excited    actinides    pairing    cluster    electrons    description    lanthanide    grow    actinide    models    pairs    hundreds    formalism    containing    separate    quantitative    compounds    noninteracting    innovative    semiconductor    inappropriate    shell    contain    relativistic    motion    ways    chemistry    components    reactors    biochemistry    waste    black    complicate    quantum    captured    accessible    geminal    reactivity    molecular    equation    blocks    effect    model    radioactivity    correlations    efficient    dimension    extensions    quasi    motivates    unpaired    materials    extended    unfortunately    geminals    standard    collections    electronically    guide    particles    wavefunction    reprocessing    acute    physics    computationally    coupled    experimental    direct    atomistic    box    electronic    transition    cheap    correlation    insights    first    building    generalized    metal    curse    molecules    size    exponentially   

Project "PCCDX" data sheet

The following table provides information about the project.

Coordinator
UNIWERSYTET MIKOLAJA KOPERNIKA W TORUNIU 

Organization address
address: UL. JURIJA GAGARINA 11
city: TORUN
postcode: 87100
website: http://www.umk.pl

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 Poland [PL]
 Project website https://sites.google.com/view/msca-pccdx/home
 Total cost 146˙462 €
 EC max contribution 146˙462 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2015
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2016
 Duration (year-month-day) from 2016-07-01   to  2018-06-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIWERSYTET MIKOLAJA KOPERNIKA W TORUNIU PL (TORUN) coordinator 146˙462.00

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 Project objective

The acute toxicity and radioactivity of actinide compounds complicate experimental studies of the “soup” of nuclear waste produced in nuclear reactors. This motivates research into computational approaches for determining molecular properties and reactivity of actinide compounds. Unfortunately, the computational resources required by standard quantum chemistry methods grow exponentially with system size, an effect known as the curse of dimension. Since the actinide-containing molecules of relevance to nuclear chemistry contain hundreds of electrons, innovative new approaches that break the curse of dimension must be developed. One such approach models many-electron molecules as collections of noninteracting electron pairs, called geminals. Standard geminal methods are inappropriate for actinide chemistry, however, and must be extended to include (i) computationally efficient ways to account for relativistic effects, (ii) correlations between electrons beyond electron-pairing effects (weak correlation), (iii) electronically excited states, and (iv) the description of unpaired electrons. Specifically, weak correlation will be captured using Coupled Cluster-type approaches, excited states are accessible through an Equation-of-Motion formalism, and open-shell extensions will use generalized quasi-particles as building blocks for the electronic wavefunction. The extended geminal models thus developed will provide the first direct, atomistic, and quantitative computational model for understanding nuclear waste reprocessing and will provide the essential insights that are needed to guide the synthesis of new actinide compounds that can be used to separate actinides from the other components in the “soup” of nuclear waste. The developed models will be robust, computationally cheap, and black-box-like and can be used in many other areas of chemistry and materials physics like lanthanide and transition-metal chemistry, biochemistry, and semiconductor physics.

 Publications

year authors and title journal last update
List of publications.
2019 Paweł Tecmer, Katharina Boguslawski, Mateusz Borkowski, Piotr S. Żuchowski, Dariusz Kędziera
Modeling the electronic structures of the ground and excited states of the ytterbium atom and the ytterbium dimer: A modern quantum chemistry perspective
published pages: e25983, ISSN: 0020-7608, DOI: 10.1002/qua.25983
International Journal of Quantum Chemistry 2019-08-05
2016 Katharina Boguslawski
Targeting excited states in all-trans polyenes with electron-pair states
published pages: 234105, ISSN: 0021-9606, DOI: 10.1063/1.4972053
The Journal of Chemical Physics 145/23 2019-06-06
2017 Katharina Boguslawski, Paweł Tecmer
Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to Thermochemistry
published pages: 5966-5983, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b01134
Journal of Chemical Theory and Computation 13/12 2019-06-06
2017 Katharina Boguslawski, Florent Réal, Paweł Tecmer, Corinne Duperrouzel, André Severo Pereira Gomes, Örs Legeza, Paul W. Ayers, Valérie Vallet
On the multi-reference nature of plutonium oxides: PuO 2 2+ , PuO 2 , PuO 3 and PuO 2 (OH) 2
published pages: 4317-4329, ISSN: 1463-9076, DOI: 10.1039/c6cp05429c
Physical Chemistry Chemical Physics 19/6 2019-06-06
2019 Aleksandra Łachmańska, Paweł Tecmer, Örs Legeza, Katharina Boguslawski
Elucidating cation–cation interactions in neptunyl dications using multi-reference ab initio theory
published pages: 744-759, ISSN: 1463-9076, DOI: 10.1039/c8cp04267e
Physical Chemistry Chemical Physics 21/2 2019-06-06
2018 Katharina Boguslawski
Targeting Doubly Excited States with Equation of Motion Coupled Cluster Theory Restricted to Double Excitations
published pages: 18-24, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b01053
Journal of Chemical Theory and Computation 15/1 2019-06-06

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