Related papers: A Mixed Basis Density Functional Approach for One-…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
We present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence molecular orbitals (MOs) are expanded in a plane-wave (PW)…
We apply reduced density-matrix functional theory to the parabolically confined quantum Hall droplet in the spin-frozen strong magnetic field regime. One-body reduced density matrix functional method performs remarkably well in obtaining…
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…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
In areas such as kernel smoothing and non-parametric regression there is emphasis on smooth interpolation and smooth statistical models. Splines are known to have optimal smoothness properties in one and higher dimensions. It is shown, with…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
We present an efficient scheme for representing many-body wavefunctions in quantum Monte Carlo (QMC) calculations. The scheme is based on B-splines (blip functions), which consist of localized cubic splines centred on the points of a…
Strongly interacting one-dimensional (1D) Bose-Fermi mixtures form a tunable XXZ spin chain. Within the spin-chain model developed here, all properties of these systems can be calculated from states representing the ordering of the bosons…
The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used for the computations of the energies and wavefunctions. The…
This paper investigates a computational strategy for studying the interactions between multiple through-the-width delaminations and global or local buckling in composite laminates taking into account possible contact between the delaminated…
A system of electrons in a local or nonlocal external potential can be studied with 1-matrix functional theory (1MFT), which is similar to density functional theory (DFT) but takes the one-particle reduced density matrix (1-matrix) instead…
This paper presents an immersed, isogeometric finite element framework to predict the response of multi-material, multi-physics problems with complex geometries using locally refined discretizations. To circumvent the need to generate…
We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…
When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the density of sampled $k$ points in reciprocal space. In this…
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
Functional data analysis is typically performed in two steps: first, functionally representing discrete observations, and then applying functional methods to the so-represented data. The initial choice of a functional representation may…