57 citations · 118 across the 17 of their papers we have counts for
19 papers
Dynamic electron correlation energy for multireference wavefunction methods from one- and two-electron reduced density matrices
Michał Hapka, Aleksandra Tucholska, Katarzyna Pernal
Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In thi…
Machine learning the two-electron reduced density matrix in molecules and condensed phases
Jessica A. Martinez B., Bhaskar Rana, Xuecheng Shao +2
Machine learning is rapidly accelerating materials and chemical discovery, but most current models target energies, forces, or selected molecular properties rather than the underly…
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…
Optimally Tuned Multiconfigurational Short-Range DFT for Linear Response Properties
Michał Hapka, Katarzyna Pernal, Ewa Pastorczak
Multiconfigurational short-range density functional theory (MC-srDFT) rigorously combines ground state wavefunction theory with DFT. Unlike single-reference range-separated hybrid…
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…
Duality of particle-hole and particle-particle theories for strongly correlated electronic systems
Aleksandra Tucholska, Yang Guo, Katarzyna Pernal
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed…
Variational quantum eigensolver boosted by adiabatic connection
Mikuláš Matoušek, Katarzyna Pernal, Fabijan Pavošević +1
In this work we integrate the variational quantum eigensolver (VQE) with the adiabatic connection (AC) method for efficient simulations of chemical problems on near-term quantum co…
Efficient calculation of dispersion energy for multireference systems with Cholesky decomposition. Application to excited-state interactions
Michał Hapka, Agnieszka Krzemińska, Marcin Modrzejewski +2
We propose an algorithm, that scales with the fifth power of the system size, for computing the second-order dispersion energy for monomers described with multiconfigurational wave…
TREXIO: A File Format and Library for Quantum Chemistry
Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…
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…
Efficient adiabatic connection approach for strongly correlated systems. Application to singlet-triplet gaps of biradicals
Daria Drwal, Pavel Beran, Michał Hapka +4
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalizati…
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…
Symmetry-adapted perturbation theory based on multiconfigurational wave function description of monomers
Michal Hapka, Michal Przybytek, Katarzyna Pernal
We present a formulation of the multiconfigurational (MC) wave function symmetry-adapted perturbation theory (SAPT). The method is applicable to noncovalent interactions between mo…
Second-order exchange-dispersion energy based on multireference description of monomers
Hapka Michał, Przybytek Michał, Pernal Katarzyna
We present a method for calculation of the second-order exchange-dispersion energy in the framework of the symmetry-adapted perturbation theory (SAPT) for weakly interacting monome…
Comment on "Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices"
Mario Piris, Katarzyna Pernal
Hubertus J. J. van Dam [Phys. Rev. A 93, 052512, 2016] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-d…
Combining Density Functional Theory and Density Matrix Functional Theory
Daniel R. Rohr, Julien Toulouse, Katarzyna Pernal
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which…
New sum rules relating the 1-body momentum distribution of the homogeneous electron gas to the Overhauser 2-body wave functions of its pair density
P. Ziesche, K. Pernal, F. Tasnadi
The recently derived sum rules for the scattering phase shifts of the Overhauser geminals (being 2-body-wave functions which parametrize the pair density together with an appropria…