24 citations · 239 across the 25 of their papers we have counts for
25 papers
The two-positron gluic bond as a manifestation of "super" van der Waals interactions
Mohammad Goli, Dario Bressanini, Shant Shahbazian
Recently, it has been demonstrated theoretically that the interaction of two PsH atoms, each being a stable bound state of a hydrogen atom and a positronium atom, is attractive, le…
Exotic Harmonium Model: Exploring Correlation Effects of Attractive Coulomb Interaction
Nahid Sadat Riyahi, Mohammad Goli, Shant Shahbazian
Simple few-body systems often serve as theoretical laboratories across various branches of theoretical physics. A prominent example is the two-electron Harmonium model, which has b…
Quantifying errors of the electron-proton/muon correlation functionals through the Kohn-Sham inversion of a two-component model system
Nahid Sadat Riyahi, Mohammad Goli, Shant Shahbazian
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduc…
Comment on "Two-component density functional theory study of quantized muons in solids"
Mohammad Goli, Nahid Sadat Riyahi, Shant Shahbazian
In [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) f…
On the nature of the two-positron bond: Evidence for a novel bond type
Mohammad Goli, Dario Bressanini, Shant Shahbazian
The nature of the newly proposed two-positron bond in (PsH)2, which is composed of two protons, four electrons and two positrons, is considered in this contribution. The study is d…
The MC-QTAIM analysis reveals an exotic bond in the coherently quantum superposed Malonaldehyde
Mohammad Goli, Shant Shahbazian
The proton between the two oxygen atoms of the malonaldehyde molecule experiences an effective double-well potential in which the proton wavefunction is delocalized between the two…
The conceptual and mathematical foundations of the MC-QTAIM
Shant Shahbazian
The concept of atoms in molecules (AIM) is one of the cornerstones of the structural theory of chemistry however, in contrast to the free atoms a comprehensive quantum mechanical t…
Two-component density functional theory for muonic molecules: Inclusion of the electron-positive muon correlation functional
Mohammad Goli, Shant Shahbazian
It is well-known experimentally that the positively-charged muon and the muonium atom may bind to molecules and solids, and through muons magnetic interaction with unpaired elec…
The MC-QTAIM: A framework for extending the atoms in molecules analysis beyond purely electronic systems
Shant Shahbazian
The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real spa…
On the nature of the positronic bond
Mohammad Goli, Shant Shahbazian
Recently it has been proposed that the positron, the anti-particle analog of the electron, is capable of forming an anti-matter bond in a composite system of two hydride anions and…
Developing effective electronic-only coupled-cluster and Muller-Plesset perturbation theories for the muonic molecules
Mohammad Goli, Shant Shahbazian
Recently we have proposed an effective Hartree-Fock (EHF) theory for the electrons of the muonic molecules that is formally equivalent to the HF theory within the context of the Nu…
Effective electronic-only Kohn-Sham equations for the muonic molecules
Milad Rayka, Mohammad Goli, Shant Shahbazian
A set of effective electronic-only Kohn-Sham (EKS) equations are derived for the muonic molecules (containing a positively charged muon), which are completely equivalent to the cou…
Extending the topological analysis and seeking the real-space subsystems in non-Coulombic systems with homogeneous potential energy functions
Shant Shahbazian
It is customary to conceive the interactions of all the constituents of a molecular system, i.e. electrons and nuclei, as Coulombic. However, in a more detailed analysis one may al…
Revisiting the foundations of the quantum theory of atoms in molecules: Some open problems
Shant Shahbazian
In a series of papers in the last ten years, various aspects of the mathematical foundations of the quantum theory of atoms in molecules have been considered by this author and his…
Toward a muon-specific electronic structure theory: Effective electronic Hartree-Fock equations for the muonic molecules
Milad Rayka, Mohammad Goli, Shant Shahbazian
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a…
Incorporating nuclear vibrational energies into the -atom in molecules- analysis: An analytical study
Masumeh Gharabaghi, Shant Shahbazian
The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibratio…
Some implications of the Hartree product treatment of the quantum nuclei in the ab initio Nuclear-electronic orbital methodology
Masumeh Gharabaghi, Shant Shahbazian
In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the context of the ab initio non-Born-Oppen…
Revisiting the Z-dependence of the electron density at the nuclei
Alireza Marefat Khah, Shant Shahbazian
A new formula that relates the electron density at the nucleus of atoms,rho(0,Z), and the atomic number,Z, is proposed. This formula,rho(0,Z)=a(Z-bZ^(0.5))^3, contains two unknown…
Where to place the positive muon in the Periodic Table?
Mohammad Goli, Shant Shahbazian
In a recent study it was suggested that the positively charged muon is capable of forming its own "atoms in molecule"s (AIM) in the muonic hydrogen-like molecules, composed of two…
Topological and AIM analyses beyond the Born-Oppenheimer paradigm: New opportunities
Mohammad Goli, Shant Shahbazian
The multi-component quantum theory of atoms in molecules (MC-QTAIM) analysis is done on methane, ethylene, acetylene and benzene as selected basic hydrocarbons. This is the first r…
Hidden aspects of the Structural Theory of chemistry: The MC-QTAIM analysis reveals "alchemical" transformation from a triatomic to a diatomic structure
Mohammad Goli, Shant Shahbazian
The Structural theory of chemistry introduces chemical/molecular structure as a combination of relative arrangement and bonding patterns of atoms in molecule. Nowadays, the structu…
Deciphering the "chemical" nature of the exotic isotopes of Hydrogen by the MC-QTAIM analysis: The positively charged Muon and the Muonic Helium as new members of the Periodic Table
Mohammad Goli, Shant Shahbazian
This report is a primarily survey on the chemical nature of some exotic species containing the positively charged muon and the muonic Helium, i.e., the negatively charged muon plus…
The Two-Component Quantum Theory of Atoms in Molecules (TC-QTAIM): The unified theory of localization/delocalization of electrons, nuclei and exotic elementary particles
Mohammad Goli, Shant Shahbazian
In this contribution, pursuing our research program extending the atoms in molecules analysis into unorthodox domains, another key ingredient of the two-component quantum theory of…
Seeking for ultrashort "non-bonded" hydrogen-hydrogen contacts in some rigid hydrocarbons and their chlorinated derivatives
Rohoullah Firouzi, Shant Shahbazian
In this communication a systematic computational survey on some rigid hydrocarbon skeletons, e.g. half-cage pentacyclododecanes and tetracyclododecanes, and their chlorinated deriv…