Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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A New Generation of 1-Matrix Functionals: Construction and Validation

2016/21/B/ST4/00597

Keywords:

quantum chemistry electron correlation 1-matrix

Descriptors:

  • ST4_15: Colloid chemistry

Panel:

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

Host institution :

Uniwersytet Szczeciński, Instytut Fizyki

woj. zachodniopomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Jerzy Ciosłowski 

Number of co-investigators in the project: 3

Call: OPUS 11 - announced on 2016-03-15

Amount awarded: 386 400 PLN

Project start date (Y-m-d): 2017-01-27

Project end date (Y-m-d): 2021-01-26

Project duration:: 48 months (the same as in the proposal)

Project status: Project settled

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Equipment purchased [PL]

  1. Dwie stacje robocze z monitorami, systemem operacyjnym Linux, kompilatorami FORTRANu i oprogramowaniem Mathematica (30 000 PLN)

Information in the final report

  • Publication in academic press/journals (10)
  1. Bilinear Constraints upon the Correlation Contribution to the Electron−Electron Repulsion Energy as a Functional of the One-Electron Reduced Density Matrix
    Authors:
    Jerzy Cioslowski, Zsuzsanna É. Mihálka, Ágnes Szabados
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2019, tom: 15, strony: 4862-4872), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00443 - link to the publication
  2. Reverse engineering in quantum chemistry: how to reveal the fifth-order off-diagonal cusp in the one-electron reduced density matrix without actually calculating it
    Authors:
    Jerzy Cioslowski
    Academic press:
    International Journal of Quantum Chemistry (rok: 2021, tom: b.d., strony: b.d.), Wydawca: John Wiley & Sons
    Status:
    Published
    DOI:
    10.1002/qua.26651 - link to the publication
  3. One-Electron Reduced Density Matrix Functional Theory of Spin-Polarized Systems
    Authors:
    Jerzy Cioslowski
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2020, tom: 16, strony: 1578-1585), Wydawca: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b01155 - link to the publication
  4. Construction of explicitly correlated one-electron reduced density matrices
    Authors:
    Jerzy Cioslowski
    Academic press:
    Journal of Chemical Physics (rok: 2020, tom: 153, strony: 224109), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0031195 - link to the publication
  5. Five- and Six-Electron Harmonium Atoms: Highly Accurate Electronic Properties and Their Application to Benchmarking of Approximate 1-Matrix Functionals
    Authors:
    Jerzy Cioslowski, Krzysztof Strasburger
    Academic press:
    Journal of Chemical Physics (rok: 2018, tom: 148, strony: 144107), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5021419 - link to the publication
  6. Natural amplitudes of the ground state of the helium atom: Benchmark calculations and their relevance to the issue of unoccupied natural orbitals in the H2 molecule
    Authors:
    Jerzy Cioslowski, Filip Prątnicki
    Academic press:
    Journal of Chemical Physics (rok: 2019, tom: 150, strony: 74111), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5065791 - link to the publication
  7. Natural orbitals of the ground state of the two-electron harmonium atom
    Authors:
    Jerzy Cioslowski
    Academic press:
    Theoretical Chemistry Accounts (rok: 2018, tom: 137, strony: 173), Wydawca: Springer Berlin Heidelberg
    Status:
    Published
    DOI:
    10.1007/s00214-018-2362-5 - link to the publication
  8. Off-diagonal derivative discontinuities in the reduced density matrices of electronic systems
    Authors:
    Jerzy Cioslowski
    Academic press:
    Journal of Chemical Physics (rok: 2020, tom: 153, strony: 154108), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0023955 - link to the publication
  9. Solitonic Natural Orbitals
    Authors:
    Jerzy Cioslowski
    Academic press:
    Journal of Chemical Physics (rok: 2018, tom: 148, strony: 134120), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5023281 - link to the publication
  10. Simpler is often better: Computational efficiency of explicitly correlated two-electron basis sets generated by the regularized Krylov sequences of Nakatsuji
    Authors:
    Jerzy Cioslowski, Filip Prątnicki
    Academic press:
    Journal of Chemical Physics (rok: 2018, tom: 149, strony: 184107), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5054365 - link to the publication

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