Density functional theory

Orbital-free density functional theory

In computational chemistry, orbital-free density functional theory is a quantum mechanical approach to electronic structure determination which is based on functionals of the electronic density. It is most closely related to the Thomas–Fermi model. Orbital-free density functional theory is, at present, less accurate than Kohn–Sham density functional theory models, but has the advantage of being fast, so that it can be applied to large systems. (Wikipedia).

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Time-Dependent Density Functional Theory

Associate Professor Neepa Maitra of Hunter College explains how she uses time-dependent density functional theory to examine the effects of magnetic fields on atoms, molecules and solids.

From playlist Density Functional Theory (DFT), Vasp, and Molecular Mechanics - Beginner's Lectures

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Robert Seiringer: The local density approximation in density functional theory

We present a mathematically rigorous justification of the Local Density Approximation in density functional theory. We provide a quantitative estimate on the difference between the grand-canonical Levy-Lieb energy of a given density (the lowest possible energy of all quantum st

From playlist Mathematical Physics

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Teach Astronomy - Density Parameter

http://www.teachastronomy.com/ Another fundamental quantity of the big bang model is the density parameter. It's defined as the ratio of the mean density of the universe to the density just needed to overcome the cosmic expansion. The density parameter is denoted by the Greek symbol capi

From playlist 22. The Big Bang, Inflation, and General Cosmology

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Julien Toulouse - Basis-set correction based on density-functional theory - IPAM at UCLA

Recorded 02 May 2022. Julien Toulouse of Sorbonne University, LCT, presents "Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model" at IPAM's Large-Scale Certified Numerical Methods in Quantum Mechanics Workshop. Abstract: We reexamine the

From playlist 2022 Large-Scale Certified Numerical Methods in Quantum Mechanics

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Functional Analysis Lecture 14 2014 03 11 BMO is the dual of H^1; Distributions

Showing that integration against a BMO function is a bounded linear functional on Hardy space (using the atomic decomposition): case of an L^infinity function; case of general BMO function. Proof of converse statement. Distributions. Set D of infinitely differentiable functions of compa

From playlist Course 9: Basic Functional and Harmonic Analysis

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Susanna Terracini : Regularity of the optimal sets for spectral functionals

Abstract: In this talk we deal with the regularity of optimal sets for a shape optimization problem involving a combination of eigenvalues, under a fixed volume constraints. As a model problem, consider min{λ1(Ω)+⋯+λk(Ω) : Ω⊂ℝd, open , |Ω|=1}, where ⟨i(⋅) denotes the eigenvalues of the Di

From playlist Control Theory and Optimization

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Alexandre Tkatchenko - Many-body perturbation theory and wavefunction methods: A Physics perspective

Recorded 08 March 2022. Alexandre Tkatchenko of the University of Luxembourg presents "Many-body perturbation theory and wavefunction methods: A Physics perspective" at IPAM's Advancing Quantum Mechanics with Mathematics and Statistics Tutorials. Learn more online at: http://www.ipam.ucla.

From playlist Tutorials: Advancing Quantum Mechanics with Mathematics and Statistics - March 8-11, 2022

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Lec 8 | MIT 3.320 Atomistic Computer Modeling of Materials

Case Studies of DFT View the complete course at: http://ocw.mit.edu/3-320S05 License: Creative Commons BY-NC-SA More information at http://ocw.mit.edu/terms More courses at http://ocw.mit.edu

From playlist MIT 3.320 Atomistic Computer Modeling of Materials

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Kieron Burke - Elements of electronic structure calculations: HF and DFT - IPAM at UCLA

Recorded 08 March 2022. Kieron Burke of the University of California, Irvine, presents "Elements of electronic structure calculations: HF and DFT" at IPAM's Advancing Quantum Mechanics with Mathematics and Statistics Tutorials. Abstract: I will introduce basic concepts and methodology of m

From playlist Tutorials: Advancing Quantum Mechanics with Mathematics and Statistics - March 8-11, 2022

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MagLab Theory Winter School 2019: Kristjan Haule part 2

Topic: The National MagLab held it's seventh Theory Winter School in Tallahassee, FL from January 7th - 11th, 2019.

From playlist 2019 Theory Winter School

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Quantum Field Theory 5b - Classical Electrodynamics II

[Reupload to correct color encoding issues] We complete our discussion of the electron self-force problem and introduce the concept of (classical) mass renormalization.

From playlist Quantum Field Theory

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Roi Baer - Stochastic Vector Methods for extended systems - IPAM at UCLA

Recorded 11 April 2022. Roi Baer of Hebrew University, Chemistry, presents "Stochastic Vector Methods for extended systems" at IPAM's Model Reduction in Quantum Mechanics Workshop. Abstract: Stochastic vector computational approaches for the electronic structure of extended condensed matte

From playlist 2022 Model Reduction in Quantum Mechanics Workshop

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George Booth - A rigorous framework for embedding realistic interacting quantum systems - IPAM UCLA

Recorded 01 April 2022. George Booth of King's College London presents "A rigorous framework for embedding realistic interacting quantum systems" at IPAM's Multiscale Approaches in Quantum Mechanics Workshop. Abstract: We will discuss a recent reformulation of quantum embedding suitable fo

From playlist 2022 Multiscale Approaches in Quantum Mechanics Workshop

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Volker Bach - The Hartree-Fock Approximation and its Generalizations - IPAM at UCLA

Recorded 11 April 2022. Volker Bach of TU Braunschweig presents "The Hartree-Fock Approximation and its Generalizations" at IPAM's Model Reduction in Quantum Mechanics Workshop. Abstract: In the talk the Hartree-Fock (HF) approximation in quantum mechanics will be reviewed. The following p

From playlist 2022 Model Reduction in Quantum Mechanics Workshop

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Vikram Gavini - DFT 2 - Density functional theory - IPAM at UCLA

Recorded 15 March 2023. Vikram Gavini of the University of Michigan presents "DFT 2 - density functional theory" at IPAM's New Mathematics for the Exascale: Applications to Materials Science Tutorials. Learn more online at: http://www.ipam.ucla.edu/programs/workshops/new-mathematics-for-th

From playlist 2023 New Mathematics for the Exascale: Applications to Materials Science Tutorials

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Introduction to Solid State Physics, Lecture 21: Physics of Two-Dimensional Systems

Upper-level undergraduate course taught at the University of Pittsburgh in the Fall 2015 semester by Sergey Frolov. The course is based on Steven Simon's "Oxford Solid State Basics" textbook. Lectures recorded using Panopto, to see them in Panopto viewer follow this link: https://pitt.host

From playlist Introduction to Solid State Physics

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What is the Bergman kernel?

I introduce the Bergman kernel of a domain and study its first properties. For more on this topic see Chapter 1.4 of Krantz's "Function theory of several complex variables."

From playlist Several Complex Variables

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MagLab Theory Winter School 2019: Kristjan Haule Part 1

Topic: Correlations in solids within embedded Dynamical Mean Field Theory functional The National MagLab held it's seventh Theory Winter School in Tallahassee, FL from January 7th - 11th, 2019.

From playlist 2019 Theory Winter School

Related pages

Functional (mathematics) | Exchange interaction | Jellium | Thomas–Fermi model | Density functional theory | Kohn–Sham equations | Electronic structure