9 papers
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, MichaÅ 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. Interaction potential and spectroscopic properties of N
Jakub Lang, MichaÅ Przybytek, MichaÅ 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
MichaÅ Przybytek, Jakub Lang, MichaÅ 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, MichaÅ 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, MichaÅ 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, MichaÅ Przybytek, MichaÅ 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…