Density Functional Theory: A great physics success story

By Kieron Burke

University of California-Irvine

Published on

Abstract

Density functional theory began with the work of Thomas and Fermi, at about the same time as Schroedinger wrote his famous equation. It is a bizarre approach to the quantum mechanics of many particle systems. Its unreasonable utility for electronic problems is slowly transforming the world we live in, as was recognized by the 1998 Nobel prize in chemistry. I will explain in general terms what density functional theory is and describe some problems of current interest.

Cite this work

Researchers should cite this work as follows:

  • Kieron Burke (2012), "Density Functional Theory: A great physics success story," https://nanohub.org/resources/13253.

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Location

Physics, Room 203, Purdue University, West Lafayette, IN

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Density Functional Theory: A great physics success story
  • Density Functional Theory: A great physics success story 1. Density Functional Theory: A g… 8.4666666666666668
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  • What is DFT? 2. What is DFT? 25.466666666666665
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  • Electronic structure problem 3. Electronic structure problem 53.93333333333333
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  • Properties from Electronic Ground State 4. Properties from Electronic Gro… 88.7
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  • Traditional approaches 5. Traditional approaches 130.4
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  • Simple example: Flat box 6. Simple example: Flat box 199.36666666666667
    00:00/00:00
  • Kinetic energy in 1d 7. Kinetic energy in 1d 314.3
    00:00/00:00
  • Simple example: Flat box 8. Simple example: Flat box 372.73333333333335
    00:00/00:00
  • Simple example: Flat box 9. Simple example: Flat box 375.56666666666666
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  • Accuracy of local approximation 10. Accuracy of local approximatio… 439.43333333333334
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  • Thomas/Fermi Theory 1927 11. Thomas/Fermi Theory 1927 527.5
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  • DFT in modern practice 12. DFT in modern practice 631.9666666666667
    00:00/00:00
  • Kohn-Sham equations (1965) 13. Kohn-Sham equations (1965) 635.2
    00:00/00:00
  • He atom in Kohn-Sham DFT 14. He atom in Kohn-Sham DFT 726.33333333333337
    00:00/00:00
  • Commonly-used functionals 15. Commonly-used functionals 773.9
    00:00/00:00
  • Perspective on DFT 16. Perspective on DFT 859.73333333333335
    00:00/00:00
  • Better Li batteries? 17. Better Li batteries? 940.86666666666667
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  • Materials genome from first principles? 18. Materials genome from first pr… 963.3
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  • Quiz 19. Quiz 1056.2
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  • Outline 20. Outline 1180.3333333333333
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  • Breadth 21. Breadth 1449.0333333333333
    00:00/00:00
  • Exactness of DFT? 22. Exactness of DFT? 1458.2
    00:00/00:00
  • First ever KS calculation with exact EXC[n] 23. First ever KS calculation with… 1471.9
    00:00/00:00
  • Lucas on DMRG 24. Lucas on DMRG 1537.9333333333334
    00:00/00:00
  • Transport through single molecules 25. Transport through single molec… 1574.6
    00:00/00:00
  • Accuracy of DFT calculations of current 26. Accuracy of DFT calculations o… 1593.5
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  • Exact results for Anderson junction 27. Exact results for Anderson jun… 1621.0666666666666
    00:00/00:00
  • Zhenfei on transport 28. Zhenfei on transport 1732.5
    00:00/00:00
  • Testing approximations 29. Testing approximations 1735.1333333333334
    00:00/00:00
  • Excitations from TDDFT 30. Excitations from TDDFT 1797.1666666666667
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  • Slide 39 31. Slide 39 1845.1333333333334
    00:00/00:00
  • Role of cusps in TD QM 32. Role of cusps in TD QM 1900.8333333333333
    00:00/00:00
  • Dis. Nuc in 1d 33. Dis. Nuc in 1d 2055.3
    00:00/00:00
  • Zenghui on cusps 34. Zenghui on cusps 2137.6
    00:00/00:00
  • Eine kleine chemistry 35. Eine kleine chemistry 2175.1333333333332
    00:00/00:00
  • Calculating electron affinities with DFT and Koreans 36. Calculating electron affinitie… 2183.6666666666665
    00:00/00:00
  • EAs of G2-1 set 37. EAs of G2-1 set 2184.5333333333333
    00:00/00:00
  • QM/MM 38. QM/MM 2185.2333333333331
    00:00/00:00
  • Partition DFT 39. Partition DFT 2257.9333333333334
    00:00/00:00
  • Basics: Partition potential 40. Basics: Partition potential 2301.7
    00:00/00:00
  • Example: Partition potential 41. Example: Partition potential 2392.2333333333331
    00:00/00:00
  • Finite T 42. Finite T 2430.9333333333334
    00:00/00:00
  • Accessing Extreme Scales 43. Accessing Extreme Scales 2461.5
    00:00/00:00
  • Finite temperatures 44. Finite temperatures 2462.6
    00:00/00:00
  • Functionals ex Machina 45. Functionals ex Machina 2465
    00:00/00:00
  • Machine learning meets DFT 46. Machine learning meets DFT 2474.7333333333331
    00:00/00:00
  • Results from ML 47. Results from ML 2505.3
    00:00/00:00
  • Depth 48. Depth 2614.1666666666665
    00:00/00:00
  • Major ongoing project 49. Major ongoing project 2645.9333333333334
    00:00/00:00
  • Semiclassical density for 1d box 50. Semiclassical density for 1d b… 2668.3666666666668
    00:00/00:00
  • Severe test of semiclassical density 51. Severe test of semiclassical d… 2703.2
    00:00/00:00
  • Density in bumpy box 52. Density in bumpy box 2704.4333333333334
    00:00/00:00
  • Improvements of PBEsol 53. Improvements of PBEsol 2741.9666666666667
    00:00/00:00
  • Z→∞ limit of ionization potential of neutral atoms 54. Z→∞ limit of ionization po… 2786.2666666666669
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  • Potential functional theory 55. Potential functional theory 2932.6
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  • Orbital-free potential-functional for C density (Dongyung Lee) 56. Orbital-free potential-functio… 2941.4333333333334
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  • Summary 57. Summary 2943.3666666666668
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