Electronic structure methods | Electronic band structures

DFTB

The Density Functional Based Tight Binding method is an approximation to density functional theory, which reduces the Kohn-Sham equations to a form of tight binding related to the Harris functional. The original approximation limits interactions to a non-self-consistent two center hamiltonian between confined atomic states. In the late 1990s a second-order expansion of the Kohn-Sham energy enabled a charge self-consistent treatment of systems where Mulliken charges of the atoms are solved self-consistently. This expansion has been continued to the 3rd order in charge fluctuations and with respect to spin fluctuations. Unlike empirical tight binding the (single particle) wavefunction of the resulting system is available, since the integrals used to produce the matrix elem elements are calculated using a set of atomic basis functions. (Wikipedia).

Video thumbnail

The Two-Dimensional Discrete Fourier Transform

The two-dimensional discrete Fourier transform (DFT) is the natural extension of the one-dimensional DFT and describes two-dimensional signals like images as a weighted sum of two dimensional sinusoids. Two-dimensional sinusoids have a horizontal frequency component and a vertical frequen

From playlist Fourier

Video thumbnail

The Discrete Fourier Transform (DFT)

This video introduces the Discrete Fourier Transform (DFT), which is how to numerically compute the Fourier Transform on a computer. The DFT, along with its fast FFT implementation, is one of the most important algorithms of all time. Book Website: http://databookuw.com Book PDF: http

From playlist Fourier

Video thumbnail

Computing the DFT Matrix

This video discusses how to compute the Discrete Fourier Transform (DFT) matrix in Matlab and Python. In practice, the DFT should usually be computed using the fast Fourier transform (FFT), which will be described in the next video. Book Website: http://databookuw.com Book PDF: http:

From playlist Data-Driven Science and Engineering

Video thumbnail

The Discrete Fourier Transform

This video provides a basic introduction to the very widely used and important discrete Fourier transform (DFT). The DFT describes discrete-time signals as a weighted sum of complex sinusoid building blocks and is used in applications such as GPS, MP3, JPEG, and WiFi.

From playlist Fourier

Video thumbnail

The Fast Fourier Transform (FFT)

Here I introduce the Fast Fourier Transform (FFT), which is how we compute the Fourier Transform on a computer. The FFT is one of the most important algorithms of all time. Book Website: http://databookuw.com Book PDF: http://databookuw.com/databook.pdf These lectures follow Chapter

From playlist Fourier

Video thumbnail

The Discrete Fourier Transform: Sampling the DTFT

http://AllSignalProcessing.com for free e-book on frequency relationships and more great signal processing content, including concept/screenshot files, quizzes, MATLAB and data files.

From playlist Fourier

Video thumbnail

What Is A Dyson Sphere?

A Dyson Sphere is a megastructure that could be built around a star to harness all the solar energy it gives off. In this video we talk about the different kinds of Dyson Spheres, Dyson Clouds and other megastructures that could be built - and how we might even detect them from Earth. ht

From playlist Guide to Space

Video thumbnail

Lecture: Discrete Fourier Transform (DFT) and the Fast Fourier Transform (FFT)

This lecture details the algorithm used for constructing the FFT and DFT representations using efficient computation.

From playlist Beginning Scientific Computing

Video thumbnail

Can Bullet Hell Games Be Meditative? | Idea Channel | PBS Digital Studios

Viewers like you help make PBS (Thank you 😃) . Support your local PBS Member Station here: https://to.pbs.org/donateidea Bullet Hell games are crazy. Their onslaught of lasers, bullets, aka DAKKA, seems overwhelming or even IMPOSSIBLE to the uninitiated. Is playing these games an elaborat

From playlist Newest Episodes

Video thumbnail

Christoph Ortner - Modelling Atomic Properties with the Atomic Cluster Expansion - IPAM at UCLA

Recorded 29 March 2022. Christoph Ortner of the University of British Columbia presents "Modelling Atomic Properties with the Atomic Cluster Expansion" at IPAM's Multiscale Approaches in Quantum Mechanics Workshop. Abstract: I will review the atomic cluster expansion for constructing hybri

From playlist 2022 Multiscale Approaches in Quantum Mechanics Workshop

Video thumbnail

23C3: DVB-T - From Pixeldata to COFDM Transmission

Speaker: Thomas Kleffel, Christian Daniel How to build a complete FPGA-based DVB-T transmitter As DVB-T is the key technology for terrestrial broadcasting for the next decades, this lecture tries to explain how it works: It covers the way of raw pixel data over MPEG2 video and audio enc

From playlist 23C3: Who can you trust

Video thumbnail

Anders Nikklasson - Quantum-Mechanical Molecular Dynamics for Distributed Computing and AI-hardware

Recorded 27 March 2023. Anders Nikklasson of Los Alamos National Laboratory presents "Quantum-Mechanical Molecular Dynamics for Distributed Computing and AI-hardware" at IPAM's Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing workshop. Abstract: We p

From playlist 2023 Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing

Video thumbnail

Volker Blum - Large-scale electronic structure theory in FHI-aims and ELSI - IPAM at UCLA

Recorded 29 March 2023. Volker Blum of Duke University presents "Large-scale electronic structure theory in FHI-aims and ELSI" at IPAM's Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing workshop. Abstract: This talk outlines new developments in the F

From playlist 2023 Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing

Video thumbnail

Alexandre Tkatchenko - Fully Quantum (Bio)Molecular Simulations: Dream or Reality? - IPAM at UCLA

Recorded 25 January 2023. Alexandre Tkatchenko of the University of Luxembourg presents "Fully Quantum (Bio)Molecular Simulations: Dream or Reality?" at IPAM's Learning and Emergence in Molecular Systems Workshop. Abstract: The convergence between accurate quantum-mechanical (QM) models (a

From playlist 2023 Learning and Emergence in Molecular Systems

Video thumbnail

What is a DPU - A Quick STH Primer to the New Processor

See the main site article here: https://www.servethehome.com/what-is-a-dpu-a-data-processing-unit-quick-primer/ In this video, we discuss the DPU or Data Processing Unit, and what it means for the data center space. We discuss how AWS Nitro was a leader in this area and VMware Project Mon

From playlist Networking on STH

Related pages

Basis function | Harris functional | Density functional theory | Tight binding