Related papers: An Atom-Pair Bond Theory for the Alloying of Metal…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
Chemical bonding governs how atoms interact to form compounds, thereby determining their physicochemical properties. Despite being an elusive concept, chemical bonding has led to the development of models and tools to explain and predict…
We investigate the photoassociation dynamics of exactly two laser-cooled $^{85}$Rb atoms in an optical tweezer and reveal fundamentally different behavior to photoassociation in many-atom ensembles. We observe non-exponential decay in our…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
The correlation energies of various atoms in their excited-states are estimated by modelling the Coulomb hole following the previous work by Chakravorty and Clementi. The parameter in the model is fixed by making the corresponding Coulomb…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
An algebraic theory of dualities is developed based on the notion of bond algebras. It deals with classical and quantum dualities in a unified fashion explaining the precise connection between quantum dualities and the low temperature…
A new relativistic method for calculation of positron binding to atoms is presented. The method combines a configuration interaction treatment of the valence electron and the positron with a many-body perturbation theory description of…
ALP-photon couplings are modeled in large ensembles of string vacua and random matrix theories. In all cases, the effective coupling increases polynomially in the number of ALPs, of which hundreds or thousands are expected in the string…
We consider the two-band Hubbard model, where electrons from different bands interact through an on-site one- and two-particle hybridization. The proposed Hamiltonian makes it possible to construct an effective theory and answer the…
We develop the theory for the Adiabatic Raman Photoassociation (ARPA) of ultracold atoms to form ultracold molecules in the presence of scattering resonances. Based on a computational method in which we replace the continuum with a discrete…
We study the correlation energy associated with the pair fluctuations in BCS theory. We use a schematic two-level pairing model and discuss the behavior of the correlation energy across shell closures, including the even-odd differences. It…
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 a positron [Angew. Chem. Int. Ed. 57, 8859 (2018)]. In…
A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space…
Atom probe tomography is frequently employed to characterize the elemental distribution in solids with atomic resolution. Here we review and discuss the potential of this technique to locally probe chemical bonds. Two processes characterize…
Covalent molecules are characterized by directed bonds, which provide stability-of-form to the molecules relative atomic positions. In contrast, bulk metals are characterized by delocalized bonds, where a large number of resonance…
In this paper, we show that pair-correlations may play an important role in the quantum statistical properties of a Bose-Einstein condensed gas composed of an atomic field resonantly coupled with a corresponding field of molecular dimers.…
Titanium is the base material for a number of technologically important alloys for energy conversion and structural applications. Atomic-scale studies of Ti-based metals employing first-principles methods, such as density functional theory,…
Pseudopotentials, tight-binding models, and $k\cdot p$ theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here we present the first new method in decades, which we call…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…