Accurate and efficient density matrix renormalization group-based methods for ex

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

2021/43/I/ST4/02250

Keywords

Descriptors

ST4_004: Chemia teoretyczna i obliczeniowa

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

Voivodeship: 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: 2022-09-01
Project end date: 2026-09-22
Project duration: 48 months (the same as in the proposal)
Project status: Pending project

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 (4)

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe−2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2−,3−,4−, [Fe2S2(SCys)4]2−, [Fe2S2(S‐p‐tol)4]2−, and [Fe2S2(S‐o‐xyl)4]2− Complexes

Authors:
Demeter Tzeli, Pavlo Golub, Jiri Brabec, Mikuláš Matousěk,Katarzyna Pernal, Libor Veis, Simone Raugei, and Sotiris S. Xantheas

Academic press:
Journal of Chemical Theory and Computation (year: 2024, volume: 20, pages: 10406−10423), Publisher: ACS

Status:
Published

DOI:
10.1021/acs.jctc.4c00781 – link to the publication
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 (year: 2023, volume: 158, pages: 54105), Publisher: APS

Status:
Published

DOI:
10.1063/5.0131448 – link to the publication
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 (year: 2024, volume: 128, pages: 687-698), Publisher: ACS

Status:
Published

DOI:
10.1021/acs.jpca.3c07590 – link to the publication
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 (year: 2023, volume: 14, pages: 716-722), Publisher: ACS

Status:
Published

DOI:
10.1021/acs.jpclett.2c03298 – link to the publication

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