In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …

The any particle molecular orbital (APMO) approach extends regular electronic structure
methods to study atomic and molecular systems in which electrons and other particles are …

Positron binding to molecules is key to extremely enhanced positron annihilation and
positron-based molecular spectroscopy. Although positron binding energies have been …

The nuclear-electronic orbital (NEO) method treats all electrons and specified nuclei,
typically protons, quantum mechanically on the same level with molecular orbital …

A model-potential approach to calculating positron-molecule binding energies and
annihilation rates is developed. Unlike existing ab initio calculations, which have mostly …

We introduce the Nuclear-Electronic All-Particle Density Matrix Renormalization Group
(NEAP-DMRG) method for solving the time-independent Schrödinger equation …

A model-potential approach has been developed to study positron interactions with
molecules. Binding energies and annihilation rates are calculated for positron bound states …

We report a computational study on homo-and heteronuclear e+ [X− Y−] compounds formed
by two halide anions (X−, Y−= F−, Cl−, Br−) and one positron. Our results indicate the …

We studied the stability of a system consisting of a positron (e+) and two lithium anions,[Li−;
e+; Li−], using first-principles quantum Monte Carlo calculations combined with the multi …

Measured annihilation spectra are presented for aromatic and heterocyclic ring molecules
resolved as a function of incident positron energy using a trap-based positron beam …