15 citations · 37 across the 11 of their papers we have counts for
11 papers
Uncertainty prediction in composite quantum chemistry approaches
Jakub Lang, Kacper Raczko, Michał Lesiuk
In this work, we consider the problem of uncertainty estimation of the results obtained through theoretical calculations using a composite quantum chemistry scheme. Each component…
Determination of fundamental properties of nitrogen from first principles. III. Temperature and frequency dependence of the molecular polarizability and magnetic susceptibility
Jakub Lang, Giovanni Garberoglio, Michał Przybytek +1
This work is the third part of the series of papers that focus on the theoretical determination of the properties of nitrogen that are relevant in metrology. Here we present first-…
Determination of fundamental properties of nitrogen from first principles. II. Potential energy curve and spectroscopic properties of N
Jakub Lang, Michał Przybytek, Michał Lesiuk
This work is the second part of the series devoted to first-principles determination of the fundamental properties of nitrogen. In this part, we calculate the potential energy curv…
Determination of fundamental properties of nitrogen from first principles. I. Atomic polarizabilities and long-range dispersion coefficients
Michał Przybytek, Jakub Lang, Michał Lesiuk
This work is the first in a series of papers in which we perform theoretical calculations of various fundamental properties of nitrogen relevant for gas thermometry experiments. In…
On the effective rank of canonical polyadic decomposition of electron repulsion integrals
Aleksandra Oszmian, Michał Lesiuk
In this paper, we study the effective rank of the canonical polyadic decomposition applied to the electron repulsion integrals, ubiquitous in quantum chemistry. We demonstrate, bot…
Rank-reduced equation-of-motion coupled cluster formalism with full inclusion of triple excitations
Piotr Michalak, Michał Lesiuk
In this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage…
Estimating complete basis set extrapolation error through random walk
Jakub Lang, Michał Przybytek, Michał Lesiuk
We propose a method of estimating the uncertainty of a result obtained through extrapolation to the complete basis set limit. The method is based on an ensemble of random walks whi…
Another Angle on Benchmarking Noncovalent Interactions
Vladimir Fishman, Michał Lesiuk, Jan M. L. Martin +1
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger…
Non-iterative Triples for Transcorrelated Coupled Cluster Theory
Maximilian Mörchen, Alberto Baiardi, Michał Lesiuk +1
We present an implementation of a perturbative triples correction for the coupled cluster ansatz including single and double excitations based on the transcorrelated Hamiltonian. T…
Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energies
Piotr Michalak, Michał Lesiuk
In the present work we report an implementation of the rank-reduced equation-of-motion coupled cluster method with approximate triple excitations (RR-EOM-CC3). The proposed variant…
Complete Active Space Iterative Coupled Cluster Theory
Robin Feldmann, Max Mörchen, Jakub Lang +2
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (C…