Related papers: Enhanced angular overlap model for f-electron non-…
The quantum phase estimation algorithm stands as the primary method for determining the ground state energy of a molecular electronic Hamiltonian on a quantum computer. In this context, the ability to initialize a classically tractable…
The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…
We here derive the so-called Nonlinear Analytical Envelope Equation (NAEE) inspired by the work of Conforti et al. [M. Conforti, A. Marini, T. X. Tran, D. Faccio, and F. Biancalana, "Interaction between optical fields and their conjugates…
The lack of the theory of the crystalline electric field (CEF) in rare-earth based quasicrystal (QC) and approximant crystal (AC) has prevented us from understanding the electronic states. Recent success of the formulation of the CEF theory…
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
This work is devoted to the development of an efficient and robust technique for accurate capturing of the electric field in multi-material problems. The formulation is based on the finite element method enriched by the introduction of…
The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles approximation (EOM-CCSD) on positions and widths of electronic resonances is investigated. To establish a method that accomplishes…
Modification of coupled integral equations method (CIEM) for calculating the characteristics of the accelerating structures is presented in this paper. In earlier developed CIEM schemes the coupled integral equations are derived for the…
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…
Crystal Orbital Overlap Population (COOP) is one of the effective tools for chemical-bonding analysis, and thus it has been utilized in the materials development and characterization. In this study, we developed a code to perform the…
Computational crystal-field models have provided consistent models of both electronic and Zeeman-hyperfine structure for several rare earth ions. These techniques have not yet been applied to the Zeeman-hyperfine structure of Eu$^{3+}$…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
Second-order nonlinear optical processes do not manifest in the bulk of centrosymmetric materials, but may occur in the angstroms-thick layer at surfaces. At such length-scales, quantum mechanical effects come into play which could be…
A new O(N) algorithm based on a recursion method, in which the computational effort is proportional to the number of atoms N, is presented for calculating the inverse of an overlap matrix which is needed in electronic structure calculations…
In this work we present an alternative way to look at electron diffraction in a transmission electron microscope. In stead of writing the scattering amplitude in Fourier space as a set of plane waves, we use the cylindrical Fourier…
Recently, a new device to measure the Orbital Angular Momentum (OAM) electronic spectrum after elastic/inelastic scattering in a transmission electron microscope has been introduced. We modified the theoretical framework needed to describe…
While the phenomenon of metal substrate adatom incorporation into molecular overlayers is generally believed to occur in several systems, the experimental evidence for this relies on the interpretation of scanning tunnelling microscopy…
The amplitude expansion for a magnetic phase-field-crystal (magnetic APFC) model enables a convenient coarse-grained description of crystalline structures under the influence of magnetic fields. Considering higher-order magnetic coupling…