KP
Katarzyna Pernal
physics.chem-phcond-mat.str-elcond-mat.mtrl-sciphysics.comp-phquant-phQuantum TheoryAlgorithmsBenzeneBiocatalysisDiradicals
On Valency
published · living versionsW_kb7yr3up·v1 · currentpublished
Mitigating Errors in Variational Quantum Eigensolver Calculations through Extended Random Phase Approximation
with Michael Wagner, Pavel Begy, Jiří Brabec, Alexandra Tucholská +2
1 version
Preprints & journals
90 papers in the corpus · 2000–2026Dynamic Electron Correlation Energy for Multireference Wave Function Methods from One- and Two-Electron Reduced Density Matrices.42917488 · Hapka, Michał, Tucholska, Aleksandra, Pernal, Katarzyna2026 · 0 citationsJournal of chemical theory and computation. 2026;22(18):9215-9234
Why projection-based WF-in-DFT cannot be exact, even with the exact exchange-correlation functional. Formal and practical sources of errors.42262042 · Monino, Enzo, Drwal, Daria, Hapka, Michał et al.2026 · 2 citationsThe Journal of chemical physics. 2026;164(22)
Optimally Tuned Multiconfigurational Short-Range DFT for Linear Response Properties.42102321 · Hapka, Michal, Pernal, Katarzyna, Pastorczak, Ewa2026 · 1 citationThe journal of physical chemistry. A. 2026;130(20):3996-4006
Machine learning the two-electron reduced density matrix in molecules and condensed phases2603.06882v2 · Jessica A. Martinez B., Bhaskar Rana, Xuecheng Shao et al.2026 · 0 citationsarXiv
Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional2603.05303v1 · Enzo Monino, Daria Drwal, MichałHapka et al.2026 · 0 citationsarXiv
Projection-Based DMRG-in-DFT Embedding Corrected by Nonadditive Exchange-Correlation.41661754 · Monino, Enzo, Drwal, Daria, Beran, Pavel et al.2026 · 3 citationsJournal of chemical theory and computation. 2026;22(4):1780-1792
Multireference Dynamic Correlation Energy from the Combined Particle-Hole and Particle-Particle Adiabatic Connection with Random Phase Approximation.41534105 · Tucholska, Aleksandra, Pernal, Katarzyna2026 · 1 citationJournal of chemical theory and computation. 2026;22(2):912-929
Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlation2511.13346v1 · Enzo Monino, Daria Drwal, Pavel Beran et al.2025 · 0 citationsarXiv
Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction.40527287 · Hapka, Michał, Tucholska, Aleksandra, Modrzejewski, Marcin et al.2025 · 1 citationThe journal of physical chemistry letters. 2025;16(25):6489-6499
Approximation to Second Order N-Electron Valence State Perturbation Theory: Limiting the Wave Function within Singles.40435407 · Guo, Yang, Pernal, Katarzyna2025 · 5 citationsJournal of chemical theory and computation. 2025;21(11):5545-5558
Duality of Particle-Hole and Particle-Particle Theories for Strongly Correlated Electronic Systems.39587022 · Tucholska, Aleksandra, Guo, Yang, Pernal, Katarzyna2024 · 6 citationsThe journal of physical chemistry letters. 2024;15(48):12001-12009
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.39561296 · Tzeli, Demeter, Golub, Pavlo, Brabec, Jiri et al.2024 · 14 citationsJournal of chemical theory and computation. 2024;20(23):10406-10423
Spinless formulation of linearized adiabatic connection approximation and its comparison with the second order N-electron valence state perturbation theory.39114978 · Guo, Yang, Pernal, Katarzyna2024 · 10 citationsFaraday discussions. 2024;254(0):332-358
Correlation in extended systems: general discussion.39400722 · Alavi, Ali, Atalar, Kemal, Berkelbach, Timothy C et al.2026 · 2 citationsFaraday discussions. 2024;254(0):682-707
Stochastic and low-scaling techniques: general discussion.39404254 · Alavi, Ali, Allen, Marcus, Atalar, Kemal et al.2026 · 0 citationsFaraday discussions. 2024;254(0):451-499
Anisole-Water and Anisole-Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study.39352939 · Krzemińska, Agnieszka, Biczysko, Malgorzata, Pernal, Katarzyna et al.2024 · 3 citationsThe journal of physical chemistry. A. 2024;128(40):8816-8824
Self-Adapting Short-Range Correlation Functional for Complete Active Space-Based Approximations.39115208 · Hapka, Michał, Pastorczak, Ewa, Pernal, Katarzyna2024 · 3 citationsThe journal of physical chemistry. A. 2024;128(33):7013-7022
Multireference Correlated Oscillator Strengths from Adiabatic Connection Approaches Based on Extended Random Phase Approximation.38669448 · Drwal, Daria, Pernal, Katarzyna, Pastorczak, Ewa2024 · 2 citationsJournal of chemical theory and computation. 2024;20(9):3659-3668
On-Surface Synthesis and Determination of the Open-Shell Singlet Ground State of Tridecacene.38192200 · Zuzak, Rafal, Kumar, Manish, Stoica, Otilia et al.2024 · 40 citationsAngewandte Chemie (International ed. in English). 2024;63(9):e202317091
Variational Quantum Eigensolver Boosted by Adiabatic Connection.38214999 · Matoušek, Mikuláš, Pernal, Katarzyna, Pavošević, Fabijan et al.2024 · 8 citationsThe journal of physical chemistry. A. 2024;128(3):687-698
Role of Spin Polarization and Dynamic Correlation in Singlet-Triplet Gap Inversion of Heptazine Derivatives.37864544 · Drwal, Daria, Matousek, Mikulas, Golub, Pavlo et al.2023 · 49 citationsJournal of chemical theory and computation. 2023;19(21):7606-7616
Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions.37494637 · Hapka, Michał, Krzemińska, Agnieszka, Modrzejewski, Marcin et al.2023 · 12 citationsThe journal of physical chemistry letters. 2023;14(30):6895-6903
The role of spin polarization and dynamic correlation in singlet-triplet gap inversion of heptazine derivatives2307.09075v1 · Daria Drwal, Mikulas Matousek, Pavlo Golub et al.2023 · 1 citationarXiv
Experimental-computational approach to investigate elastic properties of struvite.37347135 · Pernal, Katarzyna, Kołodziejczyk, Łukasz, Jiménez Riobóo, Rafael J et al.2023 · 4 citationsThe Journal of chemical physics. 2023;158(24)
Efficient calculation of dispersion energy for multireference systems with Cholesky decomposition. Application to excited-state interactions2306.01547v1 · MichałHapka, Agnieszka Krzemi'nska, Marcin Modrzejewski et al.2023 · 0 citationsarXiv
TREXIO: A file format and library for quantum chemistry.37144717 · Posenitskiy, Evgeny, Chilkuri, Vijay Gopal, Ammar, Abdallah et al.2023 · 28 citationsThe Journal of chemical physics. 2023;158(17)
Toward more accurate adiabatic connection approach for multireference wavefunctions.36754817 · Matoušek, Mikuláš, Hapka, Michał, Veis, Libor et al.2023 · 13 citationsThe Journal of chemical physics. 2023;158(5):054105
Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding.36648273 · Beran, Pavel, Pernal, Katarzyna, Pavošević, Fabijan et al.2023 · 8 citationsThe journal of physical chemistry letters. 2023;14(3):716-722
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.36269074 · Teale, Andrew M, Helgaker, Trygve, Savin, Andreas et al.2022 · 289 citationsPhysical chemistry chemical physics : PCCP. 2022;24(47):28700-28781
Interplay between π-Conjugation and Exchange Magnetism in One-Dimensional Porphyrinoid Polymers.35817408 · Biswas, Kalyan, Urbani, Maxence, Sánchez-Grande, Ana et al.2022 · 39 citationsJournal of the American Chemical Society. 2022;144(28):12725-12731
Dispersion Interactions in Exciton-Localized States. Theory and Applications to π-π* and n-π* Excited States.35587598 · Jangrouei, Mohammad Reza, Krzemińska, Agnieszka, Hapka, Michał et al.2022 · 16 citationsJournal of chemical theory and computation. 2022;18(6):3497-3511
Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet-Triplet Gaps of Biradicals.35580342 · Drwal, Daria, Beran, Pavel, Hapka, Michał et al.2022 · 23 citationsThe journal of physical chemistry letters. 2022;13(20):4570-4578
An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models.35525665 · Hapka, Michał, Pernal, Katarzyna, Jensen, Hans Jørgen Aa2022 · 17 citationsThe Journal of chemical physics. 2022;156(17):174102
Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis.35166552 · Kowalski, Piotr H, Krzemińska, Agnieszka, Pernal, Katarzyna et al.2022 · 7 citationsThe journal of physical chemistry. A. 2022;126(7):1312-1319
Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection.34762423 · Beran, Pavel, Matoušek, Mikuláš, Hapka, Michał et al.2021 · 51 citationsJournal of chemical theory and computation. 2021;17(12):7575-7585
Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers.34517707 · Hapka, Michał, Przybytek, Michał, Pernal, Katarzyna2021 · 42 citationsJournal of chemical theory and computation. 2021;17(9):5538-5555
In pursuit of universality.37117581 · Pernal, Katarzyna, Hapka, Michał2023 · 2 citationsNature reviews. Chemistry. 2021;5(8):520-521
Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum.33940850 · Drwal, Daria, Pastorczak, Ewa, Pernal, Katarzyna2021 · 16 citationsThe Journal of chemical physics. 2021;154(16):164102
Symmetry-adapted perturbation theory based on multiconfigurational wave function description of monomers2104.06891v1 · Michal Hapka, Michal Przybytek, Katarzyna Pernal2021 · 1 citationarXiv
Extension of an Atom-Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts.33620223 · Jedwabny, Wiktoria, Dyguda-Kazimierowicz, Edyta, Pernal, Katarzyna et al.2021 · 10 citationsThe journal of physical chemistry. A. 2021;125(8):1787-1799
Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states.32945307 · Pernal, Katarzyna, Gritsenko, Oleg V2020 · 5 citationsFaraday discussions. 2020;224(0):333-347
Challenges for large scale simulation: general discussion.33227116 · Brandenburg, Jan Gerit, Burke, Kieron, Civalleri, Bartolomeo et al.2021 · 3 citationsFaraday discussions. 2020;224(0):309-332
New density-functional approximations and beyond: general discussion.33232402 · Brandenburg, Jan Gerit, Burke, Kieron, Cancio, Antonio et al.2021 · 1 citationFaraday discussions. 2020;224(0):166-200
Strong correlation in density functional theory: general discussion.33241821 · Fromager, Emmanuel, Gidopoulos, Nikitas, Gori-Giorgi, Paola et al.2021 · 2 citationsFaraday discussions. 2020;224(0):373-381
New approaches to study excited states in density functional theory: general discussion.33245076 · Brandenburg, Jan Gerit, Burke, Kieron, Fromager, Emmanuel et al.2021 · 5 citationsFaraday discussions. 2020;224(0):483-508
Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range.32972131 · Sidorczuk, Dominik, Kozanecki, Marcin, Civalleri, Bartolomeo et al.2024 · 39 citationsThe journal of physical chemistry. A. 2020;124(42):8668-8678
How Much Dispersion Energy Is Included in the Multiconfigurational Interaction Energy?32877179 · Hapka, Michał, Krzemińska, Agnieszka, Pernal, Katarzyna2024 · 13 citationsJournal of chemical theory and computation. 2020;16(10):6280-6293
Local Enhancement of Dynamic Correlation in Excited States: Fresh Perspective on Ionicity and Development of Correlation Density Functional Approximation Based on the On-Top Pair Density.32589027 · Hapka, Michał, Pernal, Katarzyna, Gritsenko, Oleg V2024 · 20 citationsThe journal of physical chemistry letters. 2020;11(15):5883-5889
Reduced Density Matrix-Driven Complete Active Apace Self-Consistent Field Corrected for Dynamic Correlation from the Adiabatic Connection.32538086 · Maradzike, Elvis, Hapka, Michał, Pernal, Katarzyna et al.2020 · 18 citationsJournal of chemical theory and computation. 2020;16(7):4351-4360
Molecular multibond dissociation with small complete active space augmented by correlation density functionals.32486680 · Hapka, Michał, Pernal, Katarzyna, Gritsenko, Oleg V2020 · 7 citationsThe Journal of chemical physics. 2020;152(20):204118
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