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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Combined ab initio complete-active-space and on-top-pair-density-mediated density-functional approach for efficient calculation of potential energy surfaces of excited molecular states

2017/27/B/ST4/00756

Keywords:

density functional theory electronic excited states dynamic correlation energy

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. Oleg Gritsenko 

Number of co-investigators in the project: 3

Call: OPUS 14 - announced on 2017-09-15

Amount awarded: 996 070 PLN

Project start date (Y-m-d): 2018-06-27

Project end date (Y-m-d): 2022-06-26

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. dwa zestawy komputerowe (komputer+monitor) (2 szt.) (16 000 PLN)

Information in the final report

  • Publication in academic press/journals (15)
  1. Approximating one-matrix functionals without generalized Pauli constraints
    Authors:
    Oleg V. Gritsenko and Katarzyna Pernal
    Academic press:
    PHYSICAL REVIEW A (rok: 2019, tom: 100, strony: 12509), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.100.012509 - link to the publication
  2. Efficient evaluation of electron correlation along the bond-dissociation coordinate in the ground and excited ionic states with dynamic correlation suppression and enhancement functions of the on-top pair density
    Authors:
    Oleg V. Gritsenko, Robert van Meer, and Katarzyna Pernal
    Academic press:
    PHYSICAL REVIEW A (rok: 2018, tom: 98, strony: 62510), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.98.062510 - link to the publication
  3. Local Enhancement of Dynamic Correlation in Excited States: Fresh Perspective on Ionicity and Development of Correlation Density Functional Approximation Based on the On-Top Pair Density
    Authors:
    Michal Hapka, Katarzyna Pernal, and Oleg V. Gritsenko
    Academic press:
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS (rok: 2020, tom: 11, strony: 5883), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.0c01616 - link to the publication
  4. Molecular multibond dissociation with small complete active space augmented by correlation density functionals
    Authors:
    Michal Hapka, Katarzyna Pernal, and Oleg V. Gritsenko
    Academic press:
    Journal of Chemical Physics (rok: 2020, tom: 152, strony: 204118), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/5.0009253 - link to the publication
  5. Electron correlation energy with a combined complete active space and corrected density-functional approach in a small basis versus the reference complete basis set limit: A close agreement
    Authors:
    Oleg V. Gritsenko, Robert van Meer, and Katarzyna Pernal
    Academic press:
    Chemical Physics Letters (rok: 2019, tom: 716, strony: 227), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2018.12.028 - link to the publication
  6. Embracing local suppression and enhancement of dynamic correlation effects in a CAS pi DFT method for efficient description of excited states
    Authors:
    Katarzyna Pernal and Oleg V. Gritsenko
    Academic press:
    FARADAY DISCUSSIONS (rok: 2020, tom: 224, strony: 333), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d0fd00050g - link to the publication
  7. On-top description of the effect of excitation on electron correlation with quasiparticles
    Authors:
    M.R. Jangrouei, K. Pernal, O.V. Gritsenko
    Academic press:
    Physical Review A (rok: 2021, tom: 104, strony: 22804), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.104.022804 - link to the publication
  8. Reproducing benchmark potential energy curves of molecular bond dissociation with small complete active space aided with density and density-matrix functional corrections
    Authors:
    Katarzyna Pernal, Oleg V. Gritsenko, and Robert van Meer
    Academic press:
    The Journal of Chemical Physics (rok: 2019, tom: 151, strony: 164122), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5124948 - link to the publication
  9. Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory
    Authors:
    Oleg V. Gritsenko, Jian Wang, and Peter J. Knowles
    Academic press:
    PHYSICAL REVIEW A (rok: 2019, tom: 99, strony: 42516), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.99.042516 - link to the publication
  10. Universal on-top description of electron correlation in the ground and excited many-electron states with correlon quasiparticles
    Authors:
    Mohammad R. Jangrouei, Katarzyna Pernal, and Oleg V. Gritsenko
    Academic press:
    PHYSICAL REVIEW A (rok: 2020, tom: 102, strony: 52829), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.102.052829 - link to the publication
  11. Combining density-based dynamical correlation with a reduced-density-matrix strong-correlation description
    Authors:
    Robert van Meer, Oleg V. Gritsenko, and Jeng-Da Chai
    Academic press:
    PHYSICAL REVIEW A (rok: 2020, tom: 102, strony: 32815), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.102.032815 - link to the publication
  12. Complete active space and corrected density functional theories helping each other to describe vertical electronic excitations in prototype multiple-bonded molecules
    Authors:
    Oleg V. Gritsenko and Katarzyna Pernal
    Academic press:
    The Journal of Chemical Physics (rok: 2019, tom: 151, strony: 24111), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5103220 - link to the publication
  13. Quantum collapse as reduction from a continuum of conditional amplitudes in an entangled state to a single actualized amplitude in the collapsed state
    Authors:
    Oleg V. Gritsenko
    Academic press:
    Physical Review A (rok: 2020, tom: 101, strony: 12106), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.101.012106 - link to the publication
  14. Comparative metathermodynamic description of thermal and correlation electron effects
    Authors:
    Oleg V. Gritsenko
    Academic press:
    PHYSICAL REVIEW A (rok: 2020, tom: 102, strony: 32806), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.102.032806 - link to the publication
  15. Correlation-coupling entropy as a measure of strong electron correlation and fragment-conditional density spin polarization as a measure of electron entanglement
    Authors:
    Oleg V. Gritsenko and Robert van Meer
    Academic press:
    PHYSICAL REVIEW A (rok: 2019, tom: 100, strony: 32335), Wydawca: American Physical Society
    Status:
    Published
    DOI:
    10.1103/PhysRevA.100.032335 - link to the publication

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