Unitary coupled-cluster for quantum computation of molecular properties in a strong magnetic field
T Culpitt, EI Tellgren, F Pavošević - The Journal of Chemical Physics, 2023 - pubs.aip.org
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-
state energies can occur. This is due to the non-Hermitian nature of the similarity …
state energies can occur. This is due to the non-Hermitian nature of the similarity …
Insight on Gaussian basis set truncation errors in weak to intermediate magnetic fields with an approximate Hamiltonian
Strong magnetic fields such as those found on white dwarfs have significant effects on the
electronic structures of atoms and molecules. However, the vast majority of molecular …
electronic structures of atoms and molecules. However, the vast majority of molecular …
[HTML][HTML] Efficient approximate screening techniques for integrals over London atomic orbitals
S Blaschke, S Stopkowicz, A Pausch - The Journal of Chemical …, 2024 - pubs.aip.org
Efficient integral screening techniques are essential for the investigation of extended
molecular structures. This work presents a critical assessment of well-established …
molecular structures. This work presents a critical assessment of well-established …
Propagators for molecular dynamics in a magnetic field
LDM Peters, EI Tellgren, T Helgaker - Molecular Physics, 2024 - Taylor & Francis
Ab initio molecular dynamics in a magnetic field requires solving equations of motion with
velocity-dependent forces–namely, the Lorentz force arising from the nuclear charges …
velocity-dependent forces–namely, the Lorentz force arising from the nuclear charges …
Communication: Efficient Approximate Screening Techniques for Integrals over London Atomic Orbitals
S Blaschke, S Stopkowicz, A Pausch - 2024 - chemrxiv.org
Efficient integral screening techniques are essential for the investigation of extended
molecular structures. This work presents a critical assessment of well-established …
molecular structures. This work presents a critical assessment of well-established …