Publications
The list of our publications is given in reverse chronological order.
You can also view the publications at: We try to keep these profiles up to date at all times.
Preprints of most papers can be found on
.
2024
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V. Fishman, M. Lesiuk, J. M. L. Martin, A. D. Boese
A new angle on benchmarking noncovalent interactions
under review, preprint available on arXiv
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M. Mörchen, A. Baiardi, M. Lesiuk, M. Reiher
Non-iterative triples for transcorrelated coupled cluster
under review, preprint available on arXiv
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G. Garberoglio, A. H. Harvey, J. Lang, M. Przybytek, M. Lesiuk, B. Jeziorski
Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
J. Chem. Phys. 161, 144111 (2024)
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A. Kruk, M. Lesiuk, K. A. Meissner, H. Nicolai
Signatures of supermassive charged gravitinos in liquid scintillator detectors
under review, preprint available on arXiv
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P. Michalak and M. Lesiuk
Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energies
J. Chem. Theory Comput. 20, 8970 (2024)
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R. Feldmann, M. Mörchen, J. Lang, M. Lesiuk, M. Reiher
Complete active space iterative coupled cluster theory
J. Phys. Chem. A 128, 8615 (2024)
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M. Lesiuk and B. Jeziorski
Diamagnetic susceptibility of neon and argon including leading relativistic effects
Phys. Rev. A 109, 012820 (2024)
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J. Lang, M. Przybytek, M. Lesiuk
Thermophysical properties of argon gas from improved two-body interaction potential
Phys. Rev. A 109, 052803 (2024)
2023
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M. Lesiuk and J. Lang
Atomic Bethe logarithm in the mean-field approximation
Phys. Rev. A 108, 042817 (2023)
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M. Puchalski, M. Lesiuk, and B. Jeziorski
Relativistic treatment of the diamagnetic susceptibility of helium
Phys. Rev. A 108, 042812 (2023)
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T. Rubin, I. Silander, C. Forssén, J. Zakrisson, E. Amer, D. Szabo, T. Bock, A. Kussicke, C. G\"{u}nz, D.
Mari, R.M. Gavioso, M. Pisani,
D. Madonna Ripa, Z. Silvestri, P. Gambette, D. Bentouati, G. Garberoglio, M. Lesiuk, M. Przybytek, B. Jeziorski, J. Setina, M. Zelan, O. Axner
Quantum-based realizations of the pascal: status and progress of the EMPIR-project: Quantum Pascal
Proceedings of Joint IMEKO TC3, T5, TC16 and TC22 International Conference (2023)
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J. Lang, M. Przybytek, M. Lesiuk, and B. Jeziorski
Collision-induced three-body polarizability of helium
J. Chem. Phys. 158, 114303 (2023)
Selected as JCP Editors' Pick. -
M. Lesiuk and B. Jeziorski
First-principles calculation of the frequency-dependent dipole polarizability of argon
Phys. Rev. A 107, 042805 (2023)
2022
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M. Lesiuk
When Gold Is Not Enough: Platinum Standard of Quantum Chemistry with N7 Cost
J. Chem. Theory Comput. 18 (11), 6537 (2022) -
A. Baiardi, M. Lesiuk, M. Reiher
Explicitly correlated electronic structure calculations with transcorrelated matrix product operators
J. Chem. Theory Comput. 18 (7), 4203 (2022) -
A. M. Tucholska, M. Lesiuk, R. Moszynski
Spin-orbit coupling matrix elements from the explicitly connected expressions of the response functions within the coupled-cluster theory
Mol. Phys. L. Wolniewicz special issue, e2029965 (2022) -
M. Lesiuk
Quintic-scaling rank-reduced coupled cluster theory with single and double excitations
J. Chem. Phys. 156, 064103 (2022)
Published is part of the 2022 JCP Emerging Investigators Special Collection.
2021
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M. Lesiuk
Near-exact CCSDT energetics from rank-reduced formalism supplemented by non-iterative corrections
J. Chem. Theory Comput. 17 (12), 7632 (2021) - A. P. Wozniak, M. Lesiuk, M. Przybytek, D. K. Efimov, J. S. Prauzner-Bechcicki, M. Mandrysz, M. Ciappina, E. Pisanty, J. Zakrzewski, M. Lewenstein, and R. Moszynski
A systematic construction of Gaussian basis sets for the description of laser field ionization and high-harmonic generation
J. Chem. Phys. 154, 094111 (2021) - M. Lesiuk, M. Przybytek, and B. Jeziorski
Theoretical determination of polarizability and magnetic susceptibility of neon
Phys. Rev. A 102, 052816 (2020)
2020
- M. Lesiuk, M Musiał, R. Moszynski
Potential-energy curve for the a3Σu+ state of a lithium dimer with Slater-type orbitals
Phys. Rev. A 102, 062806 (2020) -
P. Czachorowski, M. Przybytek, M. Lesiuk, M. Puchalski, and B. Jeziorski
Second virial coefficients for 4He and 3He from an accurate relativistic interaction potential
Phys. Rev. A 102, 042810 (2020) - R. Jaquet and M. Lesiuk
Analysis of QED and non-adiabaticity effects on the rovibrational spectrum of H3+ using geometry-dependent effective nuclear masses
J. Chem. Phys. 152, 104109 (2020) - M. Puchalski, K. Szalewicz, M. Lesiuk, and B. Jeziorski
QED calculation of the dipole polarizability of helium atom
Phys. Rev. A 101, 022505 (2020) - M. Lesiuk
Implementation of the coupled-cluster method with single, double, and triple excitations using tensor decompositions
J. Chem. Theory Comput. 16, 453 (2020)
Selected as American Chemical Society (ACS) Editors' Choice. - M. Lesiuk
A straightforward a posteriori method for reduction of density-fitting error in coupled-cluster calculations
J. Chem. Phys. 152, 044104 (2020)
2019
- R. Balawender, M. Lesiuk, F. De Proft, C. Van Alsenoy, and P. Geerlings
Exploring Chemical Space with Alchemical Derivatives: Alchemical Transformations of H through Ar and its Ions as a Proof of Concept
Phys. Chem. Chem. Phys. 21, 23865 (2019) - M. Lesiuk and B. Jeziorski
Complete basis set extrapolation of electronic correlation energies using the Riemann zeta function
J. Chem. Theory Comput. 15, 5398 (2019) - M. Lesiuk and B. Jeziorski
Size consistency and counterpoise correction in explicitly correlated calculations of interaction energies and interaction-induced properties
Phys. Rev. A 99, 032712 (2019) - M. Lesiuk
Efficient singular-value decomposition of the coupled-cluster triple excitation amplitudes
J. Comp. Chem. 40, 1319 (2019) - M. Lesiuk, M. Przybytek, J. G. Balcerzak, M. Musial, and R. Moszynski
Ab initio potential energy curve for the ground state of beryllium dimer
J. Chem. Theory Comput. 15, 2470 (2019) - K. Amini at al.
Symphony on Strong Field Approximation
Rep. Prog. Phys. 82, 116001 (2019)
2018
- M. Przybytek and M. Lesiuk
Correlation energies for many-electron atoms with explicitly correlated Slater functions
Phys. Rev. A 98, 062507 (2018) - R. Balawender, M. Lesiuk, F. De Proft, and P. Geerlings
Exploring Chemical Space with Alchemical Derivatives: BN Simultaneous Substitution Patterns in C60
J. Chem. Theory Comput. 14, 1154 (2018)
2017
- J. G. Balcerzak, M. Lesiuk, and R. Moszynski
Calculation of Araki-Sucher correction for many-electron systems
Phys. Rev. A 96, 052510 (2017) - M. Lesiuk, A. Tucholska, and R. Moszynski
Combining Slater-type orbitals and effective core potentials
Phys. Rev. A 95, 052504 (2017) - A. Tucholska, M. Lesiuk, and R. Moszynski
Transition moments between excited electronic states from the Hermitian formulation of the coupled cluster quadratic response function
J. Chem. Phys. 146, 034108 (2017)
2016
- M. Lesiuk
Calculation of STOs electron repulsion integrals by ellipsoidal expansion and large-order approximations
J. Math. Chem. 54, 572 (2016)
2015
- T. Grining, M. Tomza, M. Lesiuk, M. Przybytek, M. Musial, P. Massignan, M. Lewenstein, and R. Moszynski
Many interacting fermions in a one-dimensional harmonic trap: a quantum-chemical treatment
New J. Phys. 17, 115001 (2015) - T. Grining, M. Tomza, M. Lesiuk, M. Przybytek, M. Musial, R. Moszynski, M. Lewenstein, and P. Massignan
Crossover between few and many fermions in a harmonic trap
Phys. Rev. A 92, 061601R (2015) - M. Silkowski, M. Lesiuk, and R. Moszynski
Calculation of the molecular integrals with the range-separated correlation factor
J. Chem. Phys. 142, 124102 (2015) - M. Lesiuk, M. Przybytek, M. Musial, B. Jeziorski, and R. Moszynski
Calculation of two-centre two-electron integrals over Slater-type orbitals revisited. III. Case study of the beryllium dimer
Phys. Rev. A 91, 012510 (2015)
2014 and earlier
- M. Lesiuk and R. Moszynski
Calculation of two-centre two-electron integrals over Slater-type orbitals revisited. II. Neumann expansion of the exchange integrals
Phys. Rev. E 90, 063319 (2014) - M. Lesiuk and R. Moszynski
Calculation of two-centre two-electron integrals over Slater-type orbitals revisited. I. Atomic, Coulomb and hybrid integrals
Phys. Rev. E 90, 063318 (2014) - M. Lesiuk, B. Jeziorski, and R. Moszynski
On the large interelectronic distance behavior of the correlation factor for explicitly correlated wave functions
J. Chem. Phys. 139, 134102 (2013) - R. Balawender, M. A. Welearegay, M. Lesiuk, F. De Proft, and P. Geerlings
Exploring chemical space with the alchemical derivatives
J. Chem. Theory Comput. 9, 5327 (2013) - M. Lesiuk and J. Zachara
Molecular electrostatic potential at the atomic sites in the presence of effective core potentials
J. Chem. Phys. 138, 074107 (2013) - M. Lesiuk and R. Moszynski
Analytical two-center integrals over Slater geminal functions
Phys. Rev. A 86, 052513 (2012) - M. Modrzejewski, M. Lesiuk, Ł. Rajchel, M. M. Szczęśniak, and G. Chałasiński
A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
J. Chem. Phys. 137, 204121 (2012) - M. Lesiuk, R. Balawender, and J. Zachara
Higher order alchemical derivatives from coupled perturbed self-consistent field theory
J. Chem. Phys. 136, 034104 (2012) - I. Dranka, M. Kubisiak, I. Justyniak, M. Lesiuk, D. Kubicki, and J. Lewiński
Reactions of ZnR2 compounds with dibenzoyl: characterisation of the alkyl-transfer products and a striking product-inhibition effect
Chem. Eur. J. 17, 12713 (2011) - J. Lewiński, M. Dutkiewicz, M. Lesiuk, W. Śliwiński, K. Zelga, I. Justyniak, and J. Lipkowski
Solid-state conversion of the solvated dimer [{tBuZn(μ-OtBu)(THF)}2] into a long overlooked trimeric [{tBuZnOtBu}3] species
Angew. Chem. Int. Ed. 49, 8266 (2010)
PhD theses
- M. Lesiuk
Analytical two-centre integrals in the basis set of Slater-type orbitals and explicitly correlated functions
defended with honours at Faculty of Chemistry, University of Warsaw (2018)
MSc theses
- P. Michalak
Tucker decomposition in calculation of excitation energies of molecular systems
defence planned for mid-2023 - M. Lesiuk
On the large interelectronic distance behaviour of the correlation factor for explicitly correlated wave functions
defended with honours at Faculty of Chemistry, University of Warsaw (2013)
BSc theses
- D. Nowel
Theoretical study of the effect of chemical environment on efficiency of electron capture in beryllium compounds
defended at Faculty of Chemistry, University of Warsaw (2021)