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 …
LOWDIN: The any particle molecular orbital code
LOWDIN is a computational program that implements the Any Particle Molecular Orbital
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …
Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework
The nuclear-electronic orbital (NEO) method treats all electrons and specified nuclei,
typically protons, quantum mechanically on the same level with molecular orbital …
typically protons, quantum mechanically on the same level with molecular orbital …
Calculation of positron binding energies using the generalized any particle propagator theory
We recently extended the electron propagator theory to any type of quantum species based
in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E …
in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E …
Calculation of positron binding energies of amino acids with the any-particle molecular-orbital approach
We report positron binding energies (PBEs) for the 20 standard amino acids in the global
minimum, hydrogen-bonded, and zwitterionic forms. The calculations are performed at the …
minimum, hydrogen-bonded, and zwitterionic forms. The calculations are performed at the …
Binding matter with antimatter: the covalent positron bond
We report sufficient theoretical evidence of the energy stability of the e+⋅ H22− molecule,
formed by two H− anions and one positron. Analysis of the electronic and positronic …
formed by two H− anions and one positron. Analysis of the electronic and positronic …
A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator
We have recently extended the electron propagator theory to the treatment of any type of
particle using an Any-Particle Molecular Orbital (APMO) wavefunction as reference state …
particle using an Any-Particle Molecular Orbital (APMO) wavefunction as reference state …
The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
The foundations of the two-component quantum theory of atoms in molecules (TC-QTAIM)
are addressed in this contribution. In this regard, the theory is presented in an axiomatic …
are addressed in this contribution. In this regard, the theory is presented in an axiomatic …
Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method
We introduce the electron-nucleus mean-field configuration-interaction (EN-MFCI)
approach. It consists in building an effective Hamiltonian for the electrons taking into account …
approach. It consists in building an effective Hamiltonian for the electrons taking into account …
A generalized any particle propagator theory: Assessment of nuclear quantum effects on electron propagator calculations
In this work we propose an extended propagator theory for electrons and other types of
quantum particles. This new approach has been implemented in the LOWDIN package and …
quantum particles. This new approach has been implemented in the LOWDIN package and …