We are interested/working in the following areas
Tensor network methods for strongly correlated quantum chemistry
/femoco.jpgTensor network methods represent efficient wave function parametrizations especially suitable for strongly correlated (multireference) problems. Even the simplest, so called matrix product states (MPSs), which are optimized by the density matrix renormalization group (DMRG) method, proved themselves as very robust and reliable tools. In fact, DMRG has been established as a reference method for electronic properties of systems requiring large active spaces.
Recenlty, in collaboration with Jiří Brabec (Heyrovský Institute), Karol Kowalski (PNNL, USA), and Örs Legeza (Wigner Research Center, Budapest), we have developed the massively parallel version of DMRG, which can treat even larger active spaces and thus more complex systems.
One of our further aims is to generalize this implementation for tree tensor network topologies.
Selected publications:
Jiří Brabec, Jan Brandejs, Karol Kowalski, Sotiris Xantheas, Örs Legeza, Libor VeisMassively parallel quantum chemical density matrix renormalization group methodarXiv:2001.04890.
Applications of tensor netork methods (DMRG in particular) on challenging strongly correlated problems
/porph.jpgWe do not only develop computational methods, but also apply them on interesting and challenging problems. Typical systems studied by DMRG are transition metal complexes. In collaboration with Pavel Hobza's group at the Institute of Organic Chemistry and Biochemistry, we have recently studied the properties of low lying spin states of porphyrin-like molecules.
Other examples include multi-radical polycycylic aromatic hydrocarbons derivatives stabilized by metal surfaces, in collaboration with Pavel Jelínek's group at the Institute of Physics.
Selected publications:
Andrej Antalík, Dana Nachtigallová, Rabindranath Lo, Mikuláš Matoušek, Jakub Lang, Örs Legeza, Jiří Pittner, Pavel Hobza, Libor VeisGround State of the Fe(II)-porphyrin Model System Corresponds to the Quintet State: A DFT and DMRG-based Tailored CC StudyarXiv:2001.04903.
Dana Nachtigallová, Andrej Antalík, Rabindranath Lo, Robert Sedlák, Debashree Manna, Jiří Tuček, Juri Ugolotti, Libor Veis, Örs Legeza, Jiří Pittner, Radek Zbořil, Pavel Hobza, Chem. Eur. J.24, 13413, (2018). DOI: 10.1002/chem.201803380
Post-DMRG quantum chemical methods
DMRG itself is a very powerful multireference method, which can work with large active spaces. However, it lacks the dynamical electron correlation and its inclusion is important to achieve chemical accuracy.
Recently, in collaboration with Jiří Pittner's group at the Heyrovský Institute, we have developed the DMRG-based tailored coupled clusters (CC), in which CC in some sense adds the missing dynamical correlation on top of the DMRG wave function.
In collaboration with Katarzyna Pernal (Lodz University of Technology), we are currently pursuing the addiabatic connection (AC) technique to add the missing dynamical correlation in the DMRG active space. The AC methods achieve the accuracy similar to the second order perturbation theory, but have favourable scaling with the active space size.
Selected publications:
Libor Veis, Andrej Antalík, Jiří Brabec, Frank Neese, Örs Legeza, Jiří Pittner, J. Phys. Chem. Lett.7, 4072, (2016). DOI: 10.1021/acs.jpclett.6b01908
Ewa Pastorczak, Ewa Hapka, Michal Hapka, Libor Veis, Katarzyna Pernal,  J. Phys. Chem. Lett.10, 4668, (2019). DOI: 10.1021/acs.jpclett.9b01582 
Quantum computing for quantum chemistry
Quantum computers have a potential to change the way we are doing chemistry!
The idea of Feynman to simulate one quantum system on another and thus to avoid the complexity problems associated with simulations of quantum systems on a classical computer were 15 years ago brought also to quantum chemistry. Nowdays, quantum computing for quantum chemistry is a well-established and fast-growing discipline of theoretical chemistry.
Though it may take a while when large-enough universal quantum computers are available, even the near-term "few"-qubit devices might offer great opportunities for doing things that are classically impossible.
Selected publications:
Yudong Cao, Jonathan Romero, Jonathan P. Olson, Matthias Degroote, Peter D. Johnson, Maria Kieferova, Ian D. Kivlichan, Tim Menke, Borja Peropadre, Nicolas P. D. Sawaya, Sukin Sim, Libor Veis, Alán Aspuru-Guzik, Chem. Rev.119, 10856, (2019). DOI: 10.1021/acs.chemrev.8b00803

Libor Veis, Jiří Pittner, J. Chem. Phys.113, 194106, (2010). DOI: 10.1063/1.3503767
Follow us on Facebook