11 citations · 35 across the 8 of their papers we have counts for
10 papers
Mitigating Errors in Variational Quantum Eigensolver Calculations through Extended Random Phase Approximation
Michael Wagner, Pavel Begy, Jiří Brabec +4
Quantum hardware noise remains a major obstacle to accurate molecular simulations using the variational quantum eigensolver (VQE). We introduce a novel error-mitigation strategy ba…
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…
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…
F-12 density matrices and cumulants from the explicitly connected coupled-cluster theory
Aleksandra M. Tucholska, Marcin Modrzejewski, Robert Moszynski
We present the expansion to the expectation value coupled cluster theory (XCC) to the wavefunctions that include the inter electronic distances explicitly. We have extende…
Spin-orbit coupling matrix elements from the explicitly connected expressions of the response functions within the coupled-cluster theory
Aleksandra Maria Tucholska, Michał Lesiuk, Robert Moszynski
In this work we present a coupled cluster based approach to the computation of the spin orbit coupling matrix elements. The working expressions are derived from the quadratic respo…
Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory
Aleksandra M. Tucholska, Robert Moszynski
We review the methods based on expectation value coupled cluster formalism - a common framework for the derivation of properties: the ground-state average value of an observable, c…
Combining Slater-type orbitals and effective core potentials
Michal Lesiuk, Aleksandra M. Tucholska, Robert Moszynski
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is bas…
Transition moments between excited electronic states from the Hermitian formulation of the coupled cluster quadratic response function
Aleksandra Tucholska, Michal Lesiuk, Robert Moszynski
We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory…
Transition properties from the Hermitian formulation of the coupled cluster polarization propagator
Aleksandra M. Tucholska, Marcin Modrzejewski, Robert Moszynski
Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. Żucho…