Related papers: Environment Dependent Interatomic Potential for Bu…
We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom…
We study the temperature-dependent optical properties of gold over a broad energy spectrum covering photon energies below and above the interband threshold. We apply a semi-analytical Drude-Lorentz model with temperature-dependent…
The interaction between a $\diamondsuit$-type four-level atom and a single-mode field in the presence of Kerr medium with intensity-dependent coupling involving multi-photon processes has been studied. Using the generalized (nonlinear)…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
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…
Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…
We report a general macroscopic theory for the electrodynamic response of semi-infinite metals (SIMs). The theory includes the hitherto overlooked capacitive effects due to the finite spatial extension of a surface. The basic structure of…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Phonon quasi-particles have been monumental in microscopically understanding thermodynamics and transport properties in condensed matter for decades. Phonons have one-to-one correspondence with harmonic eigenstates and their energies are…
Surface states of a tight-binding model with nearest-neighbor hopping on a diamond lattice of finite thickness are investigated. We consider systems with (001), (110), and (111) surfaces. Even if the surface direction is fixed, there is…
Composites are ideally suited to achieve desirable multifunctional effective properties since the best properties of different materials can be judiciously combined with designed microstructures. Here we establish cross-property relations…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
A multi-component formalism is developed to describe three-body systems with nonstatic pairwise interactions and non-nucleonic degrees of freedom. The dressed-bag model for $NN$ interaction based on the formation of an intermediate…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the correlated subspace. It is captured via renormalization of one…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
We used density functional theory (DFT) calculations to investigate the physical origin of the mechano-chemical response of materials interfaces. Our results show that the mechano-chemical response can be decomposed into the contribution…
The quasiparticle bands of diamond, a prototype covalent insulator, are herein studied by means of wave-function electronic-structure theory, with emphasis on the nature of the correlation hole around a bare particle. Short-range…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
We present an extension of the Hamiltonian of the two dimensional limit of the vibron model encompassing all possible interactions up to four-body operators. We apply this Hamiltonian to the modeling of the experimental bending spectrum of…