Related papers: Extended Si defects
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…
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 electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
A configuration space method is developed for binding energy calculations of the lowest energy exciton complexes (trion, biexciton) in spatially confined quasi-1D semiconductor nanostructures such as nanowires and nanotubes. Quite…
Hamiltonian Truncation Methods are a useful numerical tool to study strongly coupled QFTs. In this work we present a new method to compute the exact corrections, at any order, in the Hamiltonian Truncation approach presented by Rychkov et…
We extend the theory of structured deformations to the setting of linearized elasticity by providing an integral representation for the underlying energy that features bulk and surface contributions. Our derivation is obtained both via a…
Energies and equilibrium equations for thin elastic plates are discussed, with emphasis on several issues pertinent to recent approaches in soft condensed matter. Consequences of choice of basis, choice of invariant strain measures, and of…
For two different scenarios regarding thin elastic structures, described by 2d-F\"oppl-von K\'arm\'an plate models, we obtain energy scaling laws. Firstly, assuming the reference geometry being that of a singular excess-cone, we obtain…
In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it…
Examination of symmetry energy is carried out on the basis of an elementary binding-energy formula. Constraints are obtained on the energy value at the normal nuclear density and on the density dependence of the energy at subnormal…
An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…
Numerous exact relations exist that relate the effective elastic properties of composites to the elastic properties of their components. These relations can not only be used to determine the properties of certain composites, but also…
In this paper, we define arbitrarily high-order energy-conserving methods for Hamiltonian systems with quadratic holonomic constraints. The derivation of the methods is made within the so-called line integral framework. Numerical tests to…
We develop a rigorous error analysis for coarse-graining of defect-formation free energy. For a one-dimensional constrained atomistic system, we establish the thermodynamic limit of the defect-formation free energy and obtain explicitly the…
Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…