We present a basis-set-free approach to the variational quantum eigensolver using an
adaptive representation of the spatial part of molecular wave functions. Our approach …

An efficient representation of molecular correlated wave functions is proposed, which
features regularization of the Coulomb electron–electron singularities via the F12-style …

In electronic structure theory, variational computing offers a valuable paradigm for the
approximation of electronic ground states. However, for historical reasons, this principle is …

We demonstrate how to determine numerically nearly exact orthonormal orbitals that are
optimal for the evaluation of the energy of arbitrary (correlated) states of atoms and …

We present a highly accurate numerical implementation for computing the Kohn–Sham
effective potentials for molecules based on a Hartree–Fock wavefunction and density …

A framework to calculate CC2 approximated coupled-cluster ground state correlation
energies in a multiresolution basis is derived and implemented into the MADNESS library …

ACE-Molecule (advanced computational engine for molecules) is a real-space quantum
chemistry package for both periodic and non-periodic systems. ACE-Molecule adopts a …

We present the structure of the H 3 molecule (both quartet and doublet state) in the presence
of strong magnetic fields of up to 5 ℏ/(ea 0 2), equivalent to 1.175 MT. Both systems are …

Computationally driven solutions in nuclear and radiochemistry heavily depend on efficient
modeling of Rare Earth Elements (REEs) and actinides. Accurate modeling of REEs and …

Multiresolution analysis (MRA), and specifically multiwavelets, can be used to compute
properties of molecules accurately with defined error control. The truncation error induced by …