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Information of the project and the call

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Development of new methods for quantum-chemical embedding based on reduced density matrices

2012/07/E/ST4/03023

Keywords:

quantum embedding density functional theory reduced density matrices

Descriptors:

  • ST4_15: Colloid chemistry

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Politechnika Łódzka, Wydział Fizyki Technicznej, Informatyki i Matematyki Stosowanej

woj. łódzkie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Katarzyna Pernal 

Number of co-investigators in the project: 3

Call: SONATA BIS 2 - announced on 2012-09-15

Amount awarded: 540 800 PLN

Project start date (Y-m-d): 2013-07-12

Project end date (Y-m-d): 2017-10-11

Project duration:: 51 months (the same as in the proposal)

Project status: Project settled

Information in the final report

  • Publication in academic press/journals (7)
  • Book publications / chapters in book publications (1)
  1. Electron correlation from the adiabatic connection for multireference wavefunctions
    Authors:
    Katarzyna Pernal
    Academic press:
    Physical Review Letters (rok: 2017, tom: 120, strony: 13001), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevLett.120.013001 - link to the publication
  2. Excitation energies from time-dependent generalized valence bond method
    Authors:
    Koushik Chatterjee i Katarzyna Pernal
    Academic press:
    Theoretical Chemistry Accounts (rok: 2015, tom: 134, strony: 118), Wydawca: Springer-Verlag
    Status:
    Published
    DOI:
    10.1007/s00214-015-1718-3 - link to the publication
  3. Correlation energy from random phase approximations: A reduced density matrices perspective
    Authors:
    Katarzyna Pernal
    Academic press:
    International Journal of Quantum Chemistry (rok: 2017, tom: bd., strony: bd.), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/qua.25462 - link to the publication
  4. Reduced density matrix embedding. General formalism and inter-domain correlation functional.
    Authors:
    Katarzyna Pernal
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2016, tom: 18, strony: 21111), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C6CP00524A - link to the publication
  5. A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction
    Authors:
    Koushik Chatterjee, Ewa Pastorczak, Konrad Jawulski, and Katarzyna Pernal
    Academic press:
    The Journal of Chemical Physics (rok: 2016, tom: 144, strony: 244111), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.4954694 - link to the publication
  6. ERPA–APSG: a computationally efficient geminal-based method for accurate description of chemical systems
    Authors:
    Ewa Pastorczak and Katarzyna Pernal
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2015, tom: 17, strony: 8622-8626), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c4cp05958a - link to the publication
  7. Intricacies of van der Waals Interactions in Systems with Elongated Bonds Revealed by Electron-Groups Embedding and High-Level Coupled-Cluster Approaches
    Authors:
    Ewa Pastorczak, Jun Shen, Michał Hapka, Piotr Piecuch, Katarzyna Pernal
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2017, tom: 13, strony: 5404-5419), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jctc.7b00797 - link to the publication
  1. Reduced density matrix functional theory (RDMFT) and linear response time-dependent RDMFT (TD-RDMFT)
    Authors:
    Katarzyna Pernal and Klaas J. H. Giesbertz
    Book:
    Topics in Current Chemistry: Density-Functional Methods for Excited States (rok: 2016, tom: 368, strony: 125-184), Wydawca: Springer
    Status:
    Published

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