Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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Accurate and efficient density matrix renormalization group-based methods for extended molecules

2021/43/I/ST4/02250

Keywords:

dmrg electron correlation quantum embedding methods DFT

Descriptors:

  • ST4_004:

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):

prof. Katarzyna Dorota Pernal 

Number of co-investigators in the project: 3

Call: OPUS 22 (LAP) - announced on 2021-09-15

Amount awarded: 815 570 PLN

Project start date (Y-m-d): 2022-09-23

Project end date (Y-m-d): 2025-09-22

Project duration:: 36 months (the same as in the proposal)

Project status: Project completed

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.

Information in the final report

  • Publication in academic press/journals (3)
  1. Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding
    Authors:
    Pavel Beran, Katarzyna Pernal, Fabijan Pavošević, and Libor Veis
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2023, tom: 14, strony: 716-722), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.2c03298 - link to the publication
  2. Variational Quantum Eigensolver Boosted by Adiabatic Connection
    Authors:
    Mikuláš Matoušek, Katarzyna Pernal, Fabijan Pavošević, and Libor Veis
    Academic press:
    The Journal of Physical Chemistry A (rok: 2024, tom: 128, strony: 687-698), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpca.3c07590 - link to the publication
  3. Toward more accurate adiabatic connection approach for multireference wavefunctions
    Authors:
    Mikulás Matousek, Michał Hapka, Libor Veis, and Katarzyna Pernal
    Academic press:
    The Journal of Chemical Physics (rok: 2023, tom: 158, strony: 54105), Wydawca: APS
    Status:
    Published
    DOI:
    10.1063/5.0131448 - link to the publication

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