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A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
From the microscopic view, the energy partition between two fission fragments are associated with the splitting of wave functions of an entangled fissioning system, in contrast to most fission models using an explicit statistical partition…
Peierls gap is analyzed in case of a two-dimensional lattice under the influence of a magnetic field, in a tight-binding approximation. By using a non-analytic class of potentials, such as the Kohmoto potential in the Harper model,…
In this work, by employing Density Functional Theory, we compute and discuss some geometric and magnetic properties of the monomer, dimer and trimer of NiFe2 O4 . The calculations are performed at the UDFT/ B3LYP level of calculation, by…
Recent ab initio lattice studies have found that the interactions between alpha particles (4He nuclei) are sensitive to seemingly minor details of the nucleon-nucleon force such as interaction locality. In order to uncover the essential…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
Shell effects in the coordinate space can be seen with degenerate Fermi vapors in non-uniform trapping potentials. In particular, below the Fermi temperature, the density profile of a Fermi gas in a confining harmonic potential is…
A polarizable force-field (FF) model for short- and long-alkane chains and amide derivatives was constructed based solely on accurate quantum chemical (QC) calculations. First, the FF model accuracy was accessed by performing molecular…
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…
The bare and hydrogen-covered diamond (100) surfaces were investigated through pseudopotential density-functional calculations within the local-density approximation. Different coverages, ranging from one to two, were considered. These…
While stretching of most polymer chains leads to rather featureless force-extension diagrams, some, notably DNA, exhibit non-trivial behavior with a distinct plateau region. Here we propose a unified theory that connects force-extension…
We theoretically study hydrogen-bonded molecular conductors synthesized recently, $\kappa$-H$_3$(Cat-EDT-TTF)$_2$ and its diselena analog, $\kappa$-H$_3$(Cat-EDT-ST)$_2$, by first-principles density-functional theory calculations. In these…
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
We present a theoretical study of the BEC-BCS crossover in the Bose-Einstein-Condensate regime (BEC), in the case of an unequal number of fermions of two species. We take full account of the composite nature of the dimers made of fermions.…
Influence of the temperature dependent chemical potential on the condensation energy from a ternary Boson-Fermion model of superconductivity is reported, it consist of unbound electrons/holes which are fermions plus two-electron and…
We examine statistical field theories of polymeric fluids in view of performing numerical simulations. The partition function of these systems can be expressed as a functional integral over real density fields. The introduction of density…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…