Among the many computational challenges faced across different disciplines, quantum-
mechanical systems pose some of the hardest ones and offer a natural playground for the …

In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …

The variational method complemented with the use of explicitly correlated Gaussian basis
functions is one of the most powerful approaches currently used for calculating the …

The field of experimental positronium physics has advanced significantly in the last few
decades, with new areas of research driven by the development of techniques for trap** …

We introduce a framework for the calculation of ground and excited state energies of
bosonic systems suitable for near-term quantum devices and apply it to molecular …

The dissociation energy of H 2 represents a benchmark quantity to test the accuracy of first-
principles calculations. We present a new measurement of the energy interval between the …

Solving the electronic Schrödinger equation for changing nuclear coordinates provides
access to the Born‐Oppenheimer potential energy surface. This surface is the key starting …

The Dirac–Coulomb equation with positive-energy projection is solved using explicitly
correlated Gaussian functions. The algorithm and computational procedure aims for a parts …

A recently developed lower bound theory for Coulombic problems (E. Pollak, R. Martinazzo,
J. Chem. Theory Comput. 2021, 17, 1535) is further developed and applied to the highly …

ABSTRACT In pre-Born–Oppenheimer (pre-BO) theory a molecule is considered as a
quantum system as a whole, including the electrons and the atomic nuclei on the same …