Density Functional Theory

Nov 04, 2013

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DFT allows to get information about the energy, the structure and the molecular properties of molecules at lower costs that traditions approaches based on the wavefunction use.. Density functional theory (DFT) has revolutionized the quantun chemistry development of the last 20 years. DFT Publication

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Density Functional Theory

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Density Functional Theory: a first look

Density Functional Theory: a first look . Patrick Briddon. Theory of Condensed Matter Department of Physics, University of Newcastle, UK. Contents. Density Functional Theory Hohenberg Kohn Theorems Thomas Fermi Theory Kohn-Sham Equations Self Consistency Approximations for E xc .

1.88k views • 49 slides

Tutorial: Time-dependent density-functional theory

Tutorial: Time-dependent density-functional theory. Carsten A. Ullrich University of Missouri. XXXVI National Meeting on Condensed Matter Physics Aguas de Lindoia , SP, Brazil May 13, 2013. Literature. Time-dependent Density-Functional Theory: Concepts and Applications

1.26k views • 35 slides

CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. condensed-phase systems. February 9, 2010. Examples of Condensed-Phase Systems. many interesting processes occur in the condensed phase. Crystalline :. ordered network of atoms. examples are metals, ionic solids, covalent solids and molecular crystals.

1.42k views • 85 slides

CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. condensed-phase systems. February 11, 2010. Pseudopotentials. a huge number of planewaves are needed to describe core states, which have a very high curvature. consider the all-electron wavefunction (AE) in the plot.

1.08k views • 77 slides

Time-dependent density-functional theory

Carsten A. Ullrich University of Missouri-Columbia. Time-dependent density-functional theory. Neepa T. Maitra Hunter College & Graduate Center CUNY. APS March Meeting 2010, New Orleans. Outline. 1. A survey of time-dependent phenomena 2. Fundamental theorems in TDDFT

1.3k views • 101 slides

Fundamentals of Density Functional Theory

Fundamentals of Density Functional Theory. Walter Kohn Physics-Chemistry University of California, Santa Barbara. Santa Barbara, CA 93106. kohn@physics.ucsb.edu. Introduction.

529 views • 13 slides

Time-dependent density-functional theory

Carsten A. Ullrich University of Missouri-Columbia. Time-dependent density-functional theory. Neepa T. Maitra Hunter College, CUNY. APS March Meeting 2008, New Orleans. Outline. 1. A survey of time-dependent phenomena 2. Fundamental theorems in TDDFT 3. Time-dependent Kohn-Sham equation

1.33k views • 98 slides

CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. molecular properties. February 2, 2010. Potential Energy Surfaces. structure-energy relationship is fundamental to chemistry. 1. geometry optimization. determine structures and energies of reactants, products and transitions states.

1.31k views • 88 slides

CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. Functionals. January 26, 2010. Basic Details of DFT. recall from last lecture. we want to minimize the Kohn-Sham energy functional:. by optimizing a set of orbitals :. to get at the correct density for the system. Basic Details of DFT.

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CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. Electron Correlation. January 19, 2010. Electron Correlation. based on the variation principle :. Hartree-Fock energy. real ground state energy. why is the Hartree-Fock energy too high?. Hartree-Fock method uses a single Slater determinant wavefunction.

620 views • 42 slides

Tutorial: Time-dependent density-functional theory

Tutorial: Time-dependent density-functional theory. Carsten A. Ullrich University of Missouri. XXXVI National Meeting on Condensed Matter Physics Aguas de Lindoia , SP, Brazil May 13, 2013. Outline. PART I: ● The many-body problem ● Review of static DFT PART II:

567 views • 30 slides

Density Functional Theory An introduction

Quantum ESPRESSO Workshop June 25-29, 2012 The Pennsylvania State University University Park, PA. Density Functional Theory An introduction. Marco Buongiorno Nardelli Department of Physics and Department of Chemistry University of North Texas and Oak Ridge National Laboratory. Overview.

1.78k views • 45 slides

CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. Basics of DFT. January 21, 2010. Density Functional Theory. density functional theory treats the electron density quantum mechanically. currently density functional theory (DFT) calculations are the most common type of quantum chemical calculation.

1.36k views • 48 slides

CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. exchange-correlation functionals. January 28, 2010. Exchange-Correlation Functionals. the accuracy of a DFT calculation hinges on the exchange-correlation functional that is used. before we begin :.

1.53k views • 58 slides

Density Functional Theory And Time Dependent Density Functional Theory

Density Functional Theory And Time Dependent Density Functional Theory . (DFT & TDFT). PRESENTED TO: DR.IRFAN. PRESENTED BY: MALEEHA QASIM MUHAMMAD ZAIN AKRAM. Background:. 1920s : Introduction of the Thomas-Fermi model. 1964 : Hohenberg-Kohn paper proving existence of exact DF.

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Density Functional Theory (DFT)

Density Functional Theory (DFT). DFT is an alternative approach to the theory of electronic structure; electron density plays a central role in DFT. Why a new theory?. HF method scales as K 4 (K - # of basis functions) CI methods scale as K 6 -K 10 MPn methods scale as >K 5

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Density Functional Theory

Density Functional Theory. 15.11.2006. 1920. 1940. 1960. 1980. 2000. 2020. 1900. A long way in 80 years. L. de Broglie – Nature 112, 540 (1923). E. Schrodinger – 1925, …. Pauli exclusion Principle - 1925. Fermi statistics - 1926. Thomas-Fermi approximation – 1927

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Lecture 17. Density Functional Theory (DFT)

Lecture 17. Density Functional Theory (DFT). References A bird’s-eye view of density functional theory (Klaus Capelle) http://arxiv.org/PS_cache/cond-mat/pdf/0211/0211443.pdf Nobel lecture: Electronic structure of matter — wave functions and density functionals (Walter Kohn; 1998)

2.02k views • 52 slides

Time-dependent density-functional theory

1.12k views • 98 slides

Density Functional Theory

324 views • 13 slides

Time-Dependent Density Functional Theory (TDDFT)

Time-Dependent Density Functional Theory (TDDFT). Takashi NAKATSUKASA Theoretical Nuclear Physics Laboratory RIKEN Nishina Center. Density-Functional Theory (DFT) Time-dependent DFT (TDDFT) Applications. 2008.8.29 CNS-EFES Summer School @ RIKEN Nishina Hall.

383 views • 27 slides

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