kMap.py: A Python program for simulation and data analysis in photoemission tomography

For organic molecules adsorbed as well-oriented ultra-thin films on metallic surfaces, angle-resolved photoemission spectroscopy has evolved into a technique called photoemission tomography (PT). By approximating the final state of the photoemitted electron as a free electron, PT uses the angular dependence of the photocurrent, a so-called momentum map or k-map, and interprets it as the Fourier transform of the initial state's molecular orbital, thereby gains insights into the geometric and electronic structure of organic/metal interfaces. In this contribution, we present kMap.py which is a Python program that enables the user, via a PyQt-based graphical user interface, to simulate photoemission momentum maps of molecular orbitals and to perform a one-to-one comparison between simulation and experiment. Based on the plane wave approximation for the final state, simulated momentum maps are computed numerically from a fast Fourier transform of real space molecular orbital distributions, which are used as program input and taken from density functional calculations. The program allows the user to vary a number of simulation parameters such as the final state kinetic energy, the molecular orientation or the polarization state of the incident light field. Moreover, also experimental photoemission data can be loaded into the program enabling a direct visual comparison as well as an automatic optimization procedure to determine structural parameters of the molecules or weights of molecular orbitals contributions. With an increasing number of experimental groups employing photoemission tomography to study adsorbate layers, we expect kMap.py to serve as an ideal analysis software to further extend the applicability of PT

Generating optimized Fourier interpolation routines for density function theory using SPIRAL

© 2015 IEEE.Upsampling of a multi-dimensional data-set is an operation with wide application in image processing and quantum mechanical calculations using density functional theory. For small up sampling factors as seen in the quantum chemistry code ONETEP, a time-shift based implementation that shifts samples by a fraction of the original grid spacing to fill in the intermediate values using a frequency domain Fourier property can be a good choice. Readily available highly optimized multidimensional FFT implementations are leveraged at the expense of extra passes through the entire working set. In this paper we present an optimized variant of the time-shift based up sampling. Since ONETEP handles threading, we address the memory hierarchy and SIMD vectorization, and focus on problem dimensions relevant for ONETEP. We present a formalization of this operation within the SPIRAL framework and demonstrate auto-generated and auto-tuned interpolation libraries. We compare the performance of our generated code against the previous best implementations using highly optimized FFT libraries (FFTW and MKL). We demonstrate speed-ups in isolation averaging 3x and within ONETEP of up to 15%

Overview of Parallel Platforms for Common High Performance Computing

The paper deals with various parallel platforms used for high performance computing in the signal processing domain. More precisely, the methods exploiting the multicores central processing units such as message passing interface and OpenMP are taken into account. The properties of the programming methods are experimentally proved in the application of a fast Fourier transform and a discrete cosine transform and they are compared with the possibilities of MATLAB's built-in functions and Texas Instruments digital signal processors with very long instruction word architectures. New FFT and DCT implementations were proposed and tested. The implementation phase was compared with CPU based computing methods and with possibilities of the Texas Instruments digital signal processing library on C6747 floating-point DSPs. The optimal combination of computing methods in the signal processing domain and new, fast routines' implementation is proposed as well

An Efficient Algorithm for Classical Density Functional Theory in Three Dimensions: Ionic Solutions

Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids of charged, hard spheres that uses $\mathcal{O}(N\log N)$ operations and $\mathcal{O}(N)$ memory, where $N$ is the number of grid points. This system-size scaling is significant because of the very large $N$ required for three-dimensional systems. The algorithm uses fast Fourier transforms (FFT) to evaluate the convolutions of the DFT Euler-Lagrange equations and Picard (iterative substitution) iteration with line search to solve the equations. The pros and cons of this FFT/Picard technique are compared to those of alternative solution methods that use real-space integration of the convolutions instead of FFTs and Newton iteration instead of Picard. For the hard-sphere DFT we use Fundamental Measure Theory. For the electrostatic DFT we present two algorithms. One is for the \textquotedblleft bulk-fluid\textquotedblright functional of Rosenfeld [Y. Rosenfeld. \textit{J. Chem. Phys.} 98, 8126 (1993)] that uses $\mathcal{O}(N\log N)$ operations. The other is for the \textquotedblleft reference fluid density\textquotedblright (RFD) functional [D. Gillespie et al., J. Phys.: Condens. Matter 14, 12129 (2002)]. This functional is significantly more accurate than the bulk-fluid functional, but the RFD algorithm requires $\mathcal{O}(N^{2})$ operations.Comment: 23 pages, 4 figure

Wavelets and their use

This review paper is intended to give a useful guide for those who want to apply discrete wavelets in their practice. The notion of wavelets and their use in practical computing and various applications are briefly described, but rigorous proofs of mathematical statements are omitted, and the reader is just referred to corresponding literature. The multiresolution analysis and fast wavelet transform became a standard procedure for dealing with discrete wavelets. The proper choice of a wavelet and use of nonstandard matrix multiplication are often crucial for achievement of a goal. Analysis of various functions with the help of wavelets allows to reveal fractal structures, singularities etc. Wavelet transform of operator expressions helps solve some equations. In practical applications one deals often with the discretized functions, and the problem of stability of wavelet transform and corresponding numerical algorithms becomes important. After discussing all these topics we turn to practical applications of the wavelet machinery. They are so numerous that we have to limit ourselves by some examples only. The authors would be grateful for any comments which improve this review paper and move us closer to the goal proclaimed in the first phrase of the abstract.Comment: 63 pages with 22 ps-figures, to be published in Physics-Uspekh