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8 (0,096s) •

Project

DMRG-based externally corrected multireference coupled cluster methods (GA16-12052S)

group (DMRG) method has proven itself as a powerful method for description the DMRG method and externally corrected coupled cluster techniques, which will exploit the information obtained from DMRG and include the remainin...

CF - Fyzikální chemie a teoretická chemie

  • 2016 - 2019
    • •
  • 6 984 tis. Kč
    • •
  • 6 984 tis. Kč
    • •
  • GA ČR
Project

Accurate and efficient density matrix renormalization group-based methods for extended molecules (GF23-04302L)

The density matrix renormalization group (DMRG) method has already proved dynamical electron correlation correction tailored to DMRG and quantum embedding methods which will significantly extend applicability of DMRG to lar...

Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

  • 2023 - 2025
    • •
  • 5 803 tis. Kč
    • •
  • 5 803 tis. Kč
    • •
  • GA ČR
Project

Relativistic DMRG-based externally corrected coupled cluster methods (GA18-24563S)

Since its invention in solids state physics, the density matrix renormalization group (DMRG) method has proven itself as a powerful method for description of strongly correlated systems. In the last decade, it has also been successfully appl...

Physical chemistry

  • 2018 - 2022
    • •
  • 8 242 tis. Kč
    • •
  • 7 098 tis. Kč
    • •
  • GA ČR
Project

Deep learning for strongly correlated systems in quantum chemistry (GJ19-13126Y)

corrected by density matrix renormalization group (DMRG). Simultaneously, we for larger systems, for which is the selection of active space for CAS methods (like DMRG integrals to a property at DMRG level (energy, singlet-...

Physical chemistry

  • 2019 - 2023
    • •
  • 5 930 tis. Kč
    • •
  • 5 884 tis. Kč
    • •
  • GA ČR
Project

Efficient DMRG-Based Methods for Advancing Polaritonic Chemistry in Strongly Correlated Regimes (LUAUS25286)

based on the Density Matrix Renormalization Group (DMRG) method for the field to adapt and extend the DMRG method for efficient simulations of molecules is extremely important. The DMRG method, which we have been developin...

Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

  • 2025 - 2028
    • •
  • 9 688 tis. Kč
    • •
  • 9 688 tis. Kč
    • •
  • MŠMT
Project

New DMRG-based externally corrected coupled cluster methods Implementation for the newest generation of supercomputers and applications on transition metal complexes (LTAUSA17033)

The aim of this project is to develop new coupled cluster methods, which are externally corrected by the DMRG approach. In fact, the information about static correlation effects is captured in the DMRG MPS wave function and used for...

CF - Fyzikální chemie a teoretická chemie

  • 2017 - 2021
    • •
  • 2 877 tis. Kč
    • •
  • 2 877 tis. Kč
    • •
  • MŠMT
Project

Massively parallel tensor network methods for strongly correlated quantum chemistry (GJ18-18940Y)

In this project we would like to develop a massively parallel implementation of the quantum chemical density matrix renormalization group method (QC-DMRG), which is a very powerful multireference method, however highly scalable implementatio...

Physical chemistry

  • 2018 - 2022
    • •
  • 6 638 tis. Kč
    • •
  • 5 830 tis. Kč
    • •
  • GA ČR
Project

On-surface synthesis and characterization of polyradical molecules (GA23-05486S)

Magnetic carbon based pi-conjugated polyaromatic molecules offer promising platform to design novel spintronic devices. However, their synthesis remains challenging as well as understanding of their magnetic properties is still incomplete. Aim of th...

Physical chemistry

  • 2023 - 2025
    • •
  • 11 191 tis. Kč
    • •
  • 10 209 tis. Kč
    • •
  • GA ČR
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