Related papers: Optimal basis set for electronic structure calcula…
Numerical aspects are investigated in ultra-large-scale electronic structure calculation. Accuracy control methods in process (molecular-dynamics) calculation are focused. Flexible control methods are proposed so as to control variational…
To optimize electron energy toward in-situ imaging large bio-samples up to 10-um thickness with nanoscale resolution, we implemented an analytical model based on elastic and inelastic characteristic angles [1]. This model can be used to…
Brillouin Light Scattering is a powerful technique to measure the microwave excitations present in a magnetic system. In microfocused mode, the light is focused on the sample using a microscope objective. This accelerates substantially the…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
The paper proposes a method to obtain the optimal basis set for solving the self consistent field (SCF) equations for large atomic systems in order to calculate the energy barriers in tunneling structures, with higher accuracy and speed.…
The projection of the eigenfunctions obtained in standard plane-wave first-principle calculations is used for analyzing atomic-orbital basis sets. The "spilling" defining the error in such a projection allows the evaluation of the quality…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
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…
In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known methods of the electronic structure theory to describe processes…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
We propose an efficient basis expansion for electron orbitals to describe real-time electron dynamics in crystalline solids. Although a conventional grid representation in the three-dimensional Cartesian coordinates works robustly, it…
In this paper we show how ideas from spline theory can be used to construct a local basis for the space of translates of a general iterated Brownian Bridge kernel $k_{\beta,\varepsilon}$ for $\beta\in\mathbb{N}$, $\varepsilon\geq 0$. In the…
We consider the computation of averaged coefficients for the homogenization of elliptic partial differential equations. In this problem, like in many multiscale problems, a large number of similar computations parametrized by the…
We present SIMPLE, a code developed to calculate optical properties of metallic and insulating extended systems using the optimal basis method originally proposed by E. L. Shirley in 1996. Two different approaches for the evaluation of the…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
We develop a mathematical and numerical framework for studying evanescent waves in subwavelength band gap materials. By establishing a link between the complex Brillouin zone and various Hermitian and non-Hermitian phenomena, including…
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…