Related papers: A Mixed Basis Density Functional Approach for Low …
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
An efficient hybrid numerical method for multiple scattering calculations is proposed. We use the well established doubling--adding method to find the reflection function of the lowermost homogeneous slab comprising the atmosphere of our…
A domain decomposition method for the solution of general variable-coefficient elliptic partial differential equations on regular domains is introduced. The method is based on tessellating the domain into overlapping thin slabs or shells,…
Using the Gaussian-03 for ab initio calculations, we have studied interaction of different acid molecules with a single water molecule. The molecular and supermolecular optimized structures were found with the Becke-3-Lee-Yang-Parr…
This paper proposes a novel density-based method for structural design considering restrictions of multi-axis machining processes. A new mathematical formulation based on Heaviside function is presented to transform the design field into a…
A hybrid plasmonic-dielectric metasurface is proposed in order to manipulate beam propagation in desired manners. The metasurface is composed of patterned hybrid graphene-silicon nano-disks deposited on a low-index substrate, namely silica.…
This paper proposes an isogeometric boundary element method (IGBEM) to solve the electromagnetic scattering problems for three-dimensional doubly-periodic multi-layered structures. The main concerns are the constructions of (i) an open…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
B-spline functions have been widely used in computational atomic physics. Different from the traditional B-spline basis (a simple product of two B-splines), the recently developed correlated B-spline basis functions(C-BSBF), in which the…
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…
In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory calculations using semi-local and hybrid exchange-correlation…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
A shape sensitive, variational approach for the matching of surfaces considered as thin elastic shells is investigated. The elasticity functional to be minimized takes into account two different types of nonlinear energies: a membrane…
The particle-in-cell approach has proven effective at modeling neutron star and black hole magnetospheres from first principles, but global simulations are plagued with an unrealistically small separation between the scales where…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We present a theoretical study on the orbital magnetism in multilayer graphenes within the effective mass approximation. The Hamiltonian and thus susceptibility can be decomposed into contributions from sub-systems equivalent to monolayer…
In this paper, large-scale intelligent reflecting sur-face (IRS)-assisted multiple-input single-output (MISO) system is considered in the presence of channel uncertainty. To maximize the average sum rate of the system by jointly optimizing…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
The regularity of refinable functions has been analysed in an extensive literature and is well-understood in two cases: 1) univariate 2) multivariate with an isotropic dilation matrix. The general (non-isotropic) case offered a great…