The any particle molecular orbital approach: A short review of the theory and applications
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 …
methods to study atomic and molecular systems in which electrons and other particles are …
Capturing Correlation Effects in Positron Binding to Atoms and Molecules
S Upadhyay, A Benali, KD Jordan - Journal of Chemical Theory …, 2024 - ACS Publications
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 …
methods to describe in a balanced manner the contribution of correlation effects to energy …
Fast and accurate prediction of proton affinities: revisiting the extended Koopmans' theorem for protons
In this work we propose schemes based on the extended Koopmans' theorem for quantum
nuclei (eKT), in the framework of the any particle molecular orbital approach (APMO/KT), for …
nuclei (eKT), in the framework of the any particle molecular orbital approach (APMO/KT), for …
Theoretical Treatment of Weakly Bound Fermions to Atoms, Molecules, and Clusters
S Upadhyay - 2023 - search.proquest.com
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 …
orbital. Given the weak binding energy of these states, usually on the order of tens to …
Development of a multicomponent wavefunction-in-DFT embedding methodology
FS Moncada Arias - 2021 - repositorio.unal.edu.co
This thesis presents theoretical developments, computational implementations, and
numerical applications of multicomponent methodologies that describe positron-molecule …
numerical applications of multicomponent methodologies that describe positron-molecule …