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Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and local reactivity descriptors. This study will provide important…
Negative differential resistance - a decrease in current with increasing bias voltage - is a counter-intuitive effect that is observed in various molecular junctions. Here, we present a novel mechanism that may be responsible for such an…
For a Coulomb system contained in a domain \Lambda, the dielectric susceptibility tensor \chi_{\Lambda} is defined as relating the average polarization in the system to a constant applied electric field, in the linear limit. According to…
The second (unphysical) critical charge in the 3-body quantum Coulomb system of a nucleus of positive charge $Z$ and mass $m_p$, and two electrons, predicted by F~Stillinger has been calculated to be equal to $Z_{B}^{\infty}\ =\ 0.904854$…
We report benchmark results for one-dimensional (1D) atomic and molecular systems interacting via the Coulomb operator $|x|^{-1}$. Using various wavefunction-type approaches, such as Hartree-Fock theory, second- and third-order…
Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…
Atomic undercoordination fascinates defects, surfaces, and nanostructures in electronic binding energy, lattice oscillation frequency, elasticity and plasticity (IHPR), thermal stability, photon emisibility, reactivity, dielectrics,…
We propose a local regional chemical potential (RCP) analysis method based on an energy window scheme to quantitatively estimate the selectivity of atomic and molecular adsorption on surfaces, as well as the strength of chemical bonding…
A quantitative description of the configurational part of the total energy of metallic alloys with substantial atomic size difference cannot be achieved in the atomic sphere approximation: It needs to be corrected at least for the multipole…
Models of Asymmetric Dark Matter (ADM) with a sufficiently attractive and long-range force gives rise to stable bound objects, analogous to nuclei in the Standard Model, called nuggets. We study the properties of these nuggets and compute…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
We present a systematic study clarifying an electronic correlation trend of electrides from first principles. By using the maximally localized Wannier function and the constrained random phase approximation, we calculated the electronic…
Electron affinity, electronegativity and electrophilicity of several neutral atoms and their positive and negative ions are calculated at various levels of theory using different basis sets in the gas phase as well as in the presence of…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
In an external constant magnetic field, so strong that the electron Larmour length is much shorter than its Compton length, we consider the modification of the Coulomb potential of a point charge owing to the vacuum polarization. We…
The electronic stopping power of nickel-based equiatomic solid solutions alloys NiCr, NiFe and NiCo for protons and alpha projectiles is investigated in detail using real-time time-dependent density functional theory over a wide range of…
Entropy is a fundamental thermodynamic quantity that is a measure of the accessible microstates available to a system, with the stability of a system determined by the magnitude of the total entropy of the system. This is valid across truly…
We have further developed and extended a method for calculation of atomic properties based on a combination of the configuration interaction and coupled-cluster approach. We have applied this approach to the calculation of different…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…