PPT-More basics of DFT

Kieron Burke and friends UC Irvine Physics and Chemistry 1 APS tutorial References for groundstate DFT ABC of DFT by KB and Rudy Magyar httpdftuciedu A Primer in Density Functional Theory. be wwwvestagraphicsbe L. D. Marks. Department of Mat. Sci. & Eng.. Northwestern University. J. Chem. Theory . Comput. , . DOI. : 10.1021/. ct4001685. Fundamentals. A substantial fraction of the world computing is doing DFT calculations.. formulation. of . Double. . Field. . Theory. . Quantum . Gravity. in . the. . Southern. . Cone. VI. . Maresias. , . September. 2013. Carmen Núñez. Get beamtime on a synchrotron. Load your cell.. Put medium.. Go to synchrotron. Run your experiment. Get an ab initio software package. Get time on a supercomputer. Input your structure.. Choose pseudos, XCs. . discrète et . efficace. "Once the [FFT] . method. . was. . established. , . it. . became. . clear. . that. . it. . had. a long and . interesting. . prehistory. . going. back as far as Gauss. . Martin Persson. Accelrys, Cambridge. DFTB. Why DFTB?. Basic theory DFTB. Performance. DFTB+ in Materials Studio. Energy, Geometry, Dynamics, Parameterization. Parameterization. Basic theory. Setting up a parameterization. Jason Howard, Natalie . Holzwarth. Acknowledgements . Zach Hood. WFU . Deac. HPC Cluster . NSF grant DMR-1507942 . Outline. Motivation. Background of material. Low temperature phase structure search. 4.1 DFT . . In practice the Fourier components of data are obtained by digital computation rather than by . analog. processing. . The . analog. values have to be sampled at regular intervals and the sample values are converted to a digital binary representation by using ADC. . Discrete . Fourier . Transform. Instructor: . Dr. Ghazi Al Sukkar. Dept. of Electrical Engineering. The . University of Jordan. Email: . ghazi.alsukkar@ju.edu.jo. Spring 2014. 1. Outline. Relationships between CTFT, DTFT, & DFT. The Fast Fourier transform (FFT) The time taken to evaluate a DFT on a digital computer depends principally on the number of multiplications involved(the slowest operations). With the DFT, this number is directly related to 28 28 28 ................................................................4 ........................................................................................... ............................. NORTH CAROLINA INDUSTRIAL COMMISSIONHEARING DOCKETDEPUTY COMMISSIONER ROBERT J HARRISWEDNESDAY DECEMBER 9 2020COURT REPORTER GRAHAM ERLACHERVIA WEBEX RALEIGH NORTH CAROLINA27603IC FILE NUMBERATTORNEY Simon . Godsill. . Lent 2015. Handout. 3 and 4 – Fourier Transforms. Spectrum . of a sine-wave. Spectrum of a square wave. Handout. 5 – Sampling theory. Aliasing example. Flute correctly sampled at f_0=44.1kHz. . National Institute of Standard and Technology . NIST DFT-related databases: . a high-throughput way to investigate material properties. Collaborators. JARVIS-DFT. JARVIS-ML. DFT Benchmarking. B. .