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 …

A major challenge in contemporary electronic structure theory involves the development of
methods to describe in a balanced manner the contribution of correlation effects to energy …

Analytical calculation of alchemical derivatives based on auxiliary density perturbation
theory is described, coded, and validated. For the case where the nucleus is a hydrogen …

In this work, we present a non-orthogonal configuration interaction (NOCI) approach to
address the rotational corrections in multicomponent quantum chemistry calculations where …

Certain atoms, molecules, and clusters can bind an excess electron or positron in a diffuse
orbital. Given the weak binding energy of these states, usually on the order of tens to …

A computational scheme is proposed to broaden the range of applications of
multicomponent methodologies for the study of local properties of big molecular systems …

This thesis presents theoretical developments, computational implementations, and
numerical applications of multicomponent methodologies that describe positron-molecule …