1.5k citations · 2.3k across the 45 of their papers we have counts for
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Fast and Accurate Excitation Energies from Density Matrix Renormalization Group Calculations Improved by Machine Learning
Pavlo Golub, Libor Veis
An estimation of optoelectronic properties is a crucial necessity and an ongoing challenge in modern functional material science. This involves accurate accessing of ground and exc…
Stochastic Cluster Expansion for Excited State Energies
Annabelle Canestraight, Russell Miller, Libor Veis +1
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructi…
Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional
Enzo Monino, Daria Drwal, Michał Hapka +2
We establish the theoretical foundations for embedding a correlated wave function in an environment formed by Kohn-Sham orbitals. We show that introducing an approximation which eq…
Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlation
Enzo Monino, Daria Drwal, Pavel Beran +3
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy…
Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
Michał Hapka, Aleksandra Tucholska, Marcin Modrzejewski +3
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in…
Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning
Pavlo Golub, Chao Yang, Vojtěch Vlček +1
Accurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost.…
Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians
Nicholas Bauman, Libor Veis, Karol Kowalski +1
The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlatio…
Polaritonic Chemistry using the Density Matrix Renormalization Group Method
Mikuláš Matoušek, Nam Vu, Niranjan Govind +2
The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods…
Hilbert space multireference coupled clusters tailored by matrix product states
Ondrej Demel, Jan Brandejs, Jakub Lang +4
The DMRG method, despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exis…
Projection-based Density Matrix Renormalization Group in Density Functional Theory Embedding
Pavel Beran, Katarzyna Pernal, Fabijan Pavosevic +1
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capt…
Toward more accurate adiabatic connection approach for multireference wave functions
Mikuláš Matoušek, Michał Hapka, Libor Veis +1
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC ha…
Density matrix renormalization group with dynamical correlation via adiabatic connection
Pavel Beran, Mikuláš Matoušek, Michał Hapka +2
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlate…
The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young +6
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient condit…
Automatic selection of active spaces for strongly correlated systems using machine learning algorithms
Pavlo Golub, Andrej Antalik, Libor Veis +1
The active-space quantum chemical methods could provide very accurate description of strongly correlated electronic systems, which is of tremendous value for natural sciences. The…
Towards DMRG-tailored coupled cluster method in the 4c-relativistic domain
Jan Brandejs, Jakub Višňák, Libor Veis +3
There are three essential problems in computational relativistic chemistry: electrons moving at relativistic speeds, close lying states and dynamical correlation. Currently availab…
Ground State of the Fe(II)-porphyrin Model System Corresponds to the Quintet State: A DFT and DMRG-based Tailored CC Study
Andrej Antalík, Dana Nachtigallová, Rabindranath Lo +6
Fe(II)-porphyrins (FeP) play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. However, this small…
Massively parallel quantum chemical density matrix renormalization group method
Jiří Brabec, Jan Brandejs, Karol Kowalski +3
We present, to the best of our knowlegde, the first attempt to exploit the supercomputer platform for quantum chemical density matrix renormalization group (QC-DMRG) calculations.…
Near-linear Scaling in DMRG-based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)
Jakub Lang, Andrej Antalík, Libor Veis +4
We present a new implementation of DMRG-based tailored coupled clusters method (TCCSD), which employs the domain-based local pair natural orbital approach (DLPNO-TCCSD). Compared t…
Towards the Efficient Local Tailored Coupled Cluster Approximation and the Peculiar Case of Oxo-Mn(Salen)
Andrej Antalík, Libor Veis, Jiří Brabec +2
We introduce a new implementation of the coupled cluster method tailored by matrix product states wave functions (DMRG-TCCSD), which employs the local pair natural orbital approach…
Quantum information-based analysis of electron-deficient bonds
Jan Brandejs, Libor Veis, Szilárd Szalay +3
Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the m…
Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer
Fabian M. Faulstich, Mihály Máté, Andre Laestadius +8
In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate chemical properties of the use…
Strongly correlated systems and density matrix renormalization group in quantum chemistry
Libor Veis, Jan Brandejs, Jiri Pittner
This article is a pedagogical introduction to the density matrix renormalization group method and its application in quantum chemistry. It presents the easy-to-understand modern fo…
Full configuration interaction quantum Monte Carlo benchmark and multireference coupled cluster studies of tetramethyleneethane diradical
Libor Veis, Andrej Antalík, Örs Legeza +2
We have performed a FCI-quality benchmark calculation for the tetramethyleneethane molecule in cc-pVTZ basis set employing a subset of CASPT2(6,6) natural orbitals for the FCIQMC c…
Coupled cluster method with single and double excitations tailored by matrix product state wave functions
Libor Veis, Andrej Antalík, Jiří Brabec +3
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strong…