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

2016/21/B/ST4/00597

Keywords

Descriptors

  • ST4_15: Chemia teoretyczna i obliczeniowa

Panel

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

Host institution

Uniwersytet Szczeciński, Instytut Fizyki

Voivodeship: zachodniopomorskie

Other projects carried out by the institution »

Principal investigator (from the host institution)

prof. Jerzy Ryszard 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
2017-01-27
Project end date
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. Cost: 30 000 PLN

Information in the final report

Publication in academic press/journals (10)

  1. Solitonic Natural Orbitals

    Authors:
    Jerzy Cioslowski
    Academic press:
    Journal of Chemical Physics (year: 2018, volume: 148, pages: 134120), Publisher: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5023281 – link to the publication

  2. Natural orbitals of the ground state of the two-electron harmonium atom

    Authors:
    Jerzy Cioslowski
    Academic press:
    Theoretical Chemistry Accounts (year: 2018, volume: 137, pages: 173), Publisher: Springer Berlin Heidelberg
    Status:
    Published
    DOI:
    10.1007/s00214-018-2362-5 – link to the publication

  3. 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 (year: 2019, volume: 150, pages: 74111), Publisher: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5065791 – link to the publication

  4. 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 (year: 2019, volume: 15, pages: 4862-4872), Publisher: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00443 – link to the publication

  5. 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 (year: 2018, volume: 149, pages: 184107), Publisher: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5054365 – link to the publication

  6. Construction of explicitly correlated one-electron reduced density matrices

    Authors:
    Jerzy Cioslowski
    Academic press:
    Journal of Chemical Physics (year: 2020, volume: 153, pages: 224109), Publisher: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0031195 – link to the publication

  7. Off-diagonal derivative discontinuities in the reduced density matrices of electronic systems

    Authors:
    Jerzy Cioslowski
    Academic press:
    Journal of Chemical Physics (year: 2020, volume: 153, pages: 154108), Publisher: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0023955 – link to the publication

  8. 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 (year: 2021, volume: b.d., pages: b.d.), Publisher: John Wiley & Sons
    Status:
    Published
    DOI:
    10.1002/qua.26651 – link to the publication

  9. 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 (year: 2018, volume: 148, pages: 144107), Publisher: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5021419 – link to the publication

  10. One-Electron Reduced Density Matrix Functional Theory of Spin-Polarized Systems

    Authors:
    Jerzy Cioslowski
    Academic press:
    Journal of Chemical Theory and Computation (year: 2020, volume: 16, pages: 1578-1585), Publisher: ACS Publications
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b01155 – link to the publication

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