Related papers: Nonorthogonal tight-binding model for hydrocarbons
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understanding of the halogen bond is informed by electronic structure…
We define the model of hydrogen atom for twist-deformed acceleration-enlarged Newton-Hooke space-time. Further, using time-dependent perturbation theory, we find in first step of iteration procedure the solution of corresponding…
We suggest a simple method to engineer a tight-binding quantum network based on proper coupling to an auxiliary non-Hermitian cluster. In particular, it is shown that effective complex non-Hermitian hopping rates can be realized with only…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
39 detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package. The obtained results in most cases do not depend on the choice of reaction rate…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are…
Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basics needs for reliable calculations, we…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
We perform total energy calculations based on the tight-binding Hamiltonian scheme (i) to study the structural properties and energetics of the extended {311} defects depending upon their dimensions and interstitial concentrations and (ii)…
Understanding structure-property relationships in complex materials requires integrating complementary measurements across multiple length scales. Here we propose an interpretable "multimodal" machine learning framework that unifies…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
In this paper, we investigate a mathematical modeling of biochemical processes which makes it possible to determine the adaptation of a biosystem to open environmental conditions.
A model for the pair distribution function of nonequilibrium hard-core fluids is proposed based on a model for the effect of velocity correlations on the structure. Good agreement is found with molecular dynamics simulations of granular…
Investigating thermal transport in van der Waals heterostructure is of scientific interest and practical importance for their applications in a broad range. In this work, thermal conductivity of one-dimensional heterostructure consisting of…
We demonstrate for the first time a tight binding model for water incorporating polarizable anions. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make…
Application of hydrodynamics for modeling of heavy-ion collisions is reviewed. We consider several physical observables that can be calculated in this approach and compare them to the experimental measurements.
The static and dynamical properties of a one-dimensional quantum system described by a non-Hermitian Hamiltonian of the so-called Hatano-Nelson type; a tight-binding model with asymmetric (or non-reciprocal) hopping, are studied. The static…