Related papers: Topological and AIM analyses beyond the Born-Oppen…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
We introduce a vector-based interpretation of the chemical bond within the quantum theory of atoms in molecules (QTAIM), the bond-path framework set $\mathbb{B} = \{p, q, r\}$, to follow variations in the 3-D morphology of all bonds for the…
Studies of ultracold atoms in optical lattices link various disciplines, providing a playground where fundamental quantum many-body concepts, formulated in condensed-matter physics, can be tested in much better controllable atomic systems,…
The Born--Oppenheimer approximation is the standard tool for the study of molecular systems. It is founded on the observation that the energy scale of the electron dynamics in a molecule is larger than that of the nuclei. A very similar…
The development of atomic many-body methods, capable of incorporating electron correlation effects accurately, is required for isotope shift (IS) studies. In combination with precise measurements, such calculations help to extract nuclear…
Quantum phase transitions (QPTs) in odd-mass Nb isotopes are investigated in the framework of the interacting boson-fermion model with configuration mixing. A quantum analysis reveals a Type I QPT (gradual shape-evolution within the…
A major challenge for Atom Probe Tomography (APT) quantification is the inability to decouple ions which possess the same mass/charge-state ($m/n$) ratio but a different mass. For example, $^{75}{\rm{As}}^{+}$ and $^{75}{\rm{As}}{_2}^{2+}$…
The real world obeys quantum physics and quantum computing presents an alternative way to map physical problems to systems that follow the same laws. Such computation fundamentally constitutes a better way to understand the most challenging…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
In a recent experiment by Schaetz group \cite{weckesser2021}, the quantum $s$-wave regime has been attained for alkali and alkaline-earth atom-ion combination (Li-Ba$^+$). We investigate possible outcomes from interaction of this ion-atom…
By leveraging the Variational Quantum Eigensolver (VQE), the ``quantum equation of motion" (qEOM) method established itself as a promising tool for quantum chemistry on near term quantum computers, and has been used extensively to estimate…
This review is focused on various properties of quantum phase transitions (QPTs) in the Interacting Boson Model (IBM) of nuclear structure. The model in its infinite-size limit exhibits shape-phase transitions between spherical, deformed…
We investigate the quantum equation of motion (qEOM), a hybrid quantum-classical algorithm for computing excitation properties of a fermionic many-body system, with a particular emphasis on the strong-coupling regime. The method is designed…
Controlled quantum mechanical motion of trapped atomic ions can be used to simulate and explore collective quantum phenomena and to process quantum information. Groups of cold atomic ions in an externally applied trapping potential…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
We propose an implementation of the quantum fast Fourier transform algorithm in an entangled system of multilevel atoms. The Fourier transform occurs naturally in the unitary time evolution of energy eigenstates and is used to define an…
Monte Carlo (MC) simulations provide gold-standard accuracy for carbon ion therapy dose calculations but are computationally intensive. Analytical pencil beam algorithms offer speed but reduced accuracy in heterogeneous tissues. We…
In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a phase-space Hamiltonian $\hat H_{PS}(\bf{X},\bf{\Pi})$ that…
We present a generalized version of the ITIM algorithm for the identification of interfacial molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the similarities between the concept of probe sphere used…