ESTLecture2009
ESTLecture2009
  • 13
  • 117 043
Lecture 00-Introduction to Jack Simons Electronic Structure Theory
Complete list of Jack Simons Electronic Structure Theory lecture series on TH-cam:
(1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation
th-cam.com/video/Z5cq7JpsG8I/w-d-xo.html
(2)Jack Simons Electronic Structure Theory- Session 2- Hartree-Fock
th-cam.com/video/AomWdf0g-e0/w-d-xo.html
(3)Jack Simons Electronic Structure Theory- Session 3- Dynamical pair correlations
th-cam.com/video/kudUz0ErM7Y/w-d-xo.html
(4)Jack Simons Electronic Structure Theory- Session 4- Linear combinations of atomic orbitals
th-cam.com/video/Cuky-DsqwPM/w-d-xo.html
(5)Jack Simons Electronic Structure Theory- Session 5- Basis sets
th-cam.com/video/q_tjk3YvvjE/w-d-xo.html
(6)Jack Simons Electronic Structure Theory- Session 6- Møller-Plesset perturbation theory
th-cam.com/video/ShORfIv0x4s/w-d-xo.html
(7)Jack Simons Electronic Structure Theory- Session 7- Configuration interaction theory
th-cam.com/video/CveUhe4gbBg/w-d-xo.html
(8)Jack Simons Electronic Structure Theory- Session 8- Coupled-cluster theory
th-cam.com/video/HTDgXcPCqOE/w-d-xo.html
(9)Jack Simons Electronic Structure Theory- Session 9- Metastable anions
th-cam.com/video/lQ2hO_qY8oA/w-d-xo.html
(10)Jack Simons Electronic Structure Theory- Session 10- Error trends
th-cam.com/video/9NmEQfN0BYc/w-d-xo.html
(11)Jack Simons Electronic Structure Theory- Session 11- Density functional theory
th-cam.com/video/3Kv-m4XeX-c/w-d-xo.html
(12)Jack Simons Electronic Structure Theory- Session 12- Gradients and reaction paths
th-cam.com/video/HUUKsGTdbk8/w-d-xo.html
================================================
Original page of the Electronic Structure Theory lecture series can be found:
www.hec.utah.edu/ESTheory/
================================================
These lectures are intended to provide graduate students in chemistry and related fields, experimental chemists, and theoretical chemists specializing in other sub-disciplines with an introduction to the underpinnings of electronic structure theory. I have tried to present the material with a focus on physical and conceptual content while keeping the mathematical level appropriate to the broad audience just described. For those who want access to additional information at or a bit beyond the level of these lectures, I can recommend the following texts:
T. Helgaker, J. Olsen, and P. Jorgensen, Molecular Electronic Structure Theory, Wiley (2000). I think this is the best book to use as a source for further details about the methods introduced in these lectures.
J. Simons, and J. Nichols, Quantum Mechanics in Chemistry, Oxford University Press (1997);
J. Simons, An Introduction to Theoretical Chemistry, Cambridge University Press (2003).
These two books are good at explaining the concepts underlying the equations, offer good physical pictures of what the theories contain, and make connections to experiments.
J. Simons, Energetic Principles of Chemical Reactions, Jones and Bartlett Publishers, Inc. (1983). This is a good source for making connections between electronic structure theory and reaction dynamics.
Other good sources are the web site simons.hec.utah.edu/TheoryPage , as well as that of the theoretical chemistry Summer School simons.hec.utah.edu/school where lectures on electronic structure theory, dynamics, and statistical mechanics appear.
I hope you enjoy and benefit from these lectures and I wish you the very best in your own scholarly career.
About Jack:
Jack Simons is Henry Erying Scientist and Professor of Chemistry at the University of Utah. He grew up in Girard, Ohio, earned his B. S. degree in chemistry at Case institute of Technology in 1967 and his Ph. D. in theoretical chemistry at the University of Wisconsin in 1970. After a postdoctoral year at MIT, he joined the Utah Chemistry faculty in 1971. Jack is the author of more than 320 papers, 5 textbooks, and several web sites on theory ( simons.hec.utah.edu/publications.html ), and he has mentored more than 65 Ph. D. and postdoctoral students at Utah.
มุมมอง: 9 919

วีดีโอ

Lecture 12-Jack Simons Electronic Structure Theory- Gradients and reaction paths
มุมมอง 3.4K13 ปีที่แล้ว
Response theory; molecular deformation gradients and Hessians; reaction paths. (1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation th-cam.com/video/Z5cq7JpsG8I/w-d-xo.html (2)Jack Simons Electronic Structure Theory- Session 2- Hartree-Fock th-cam.com/video/AomWdf0g-e0/w-d-xo.html (3)Jack Simons Electronic Structure Theory- Session 3- Dynamical pair correlations...
Lecture 11-Jack Simons Electronic Structure Theory- Density functional theory
มุมมอง 13K13 ปีที่แล้ว
Density functional theory fundamentals, strengths and weaknesses. (1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation th-cam.com/video/Z5cq7JpsG8I/w-d-xo.html (2)Jack Simons Electronic Structure Theory- Session 2- Hartree-Fock th-cam.com/video/AomWdf0g-e0/w-d-xo.html (3)Jack Simons Electronic Structure Theory- Session 3- Dynamical pair correlations th-cam.com/v...
Lecture 09-Jack Simons Electronic Structure Theory- Metastable anions
มุมมอง 2.7K13 ปีที่แล้ว
Special tricks for studying metastable anions; variational collapse; virtual orbitals are difficult to identify- examples; long-range potentials and the centrifugal potential; valence and long-range components of the wave function; relation to electron scattering; charge stabilization method; the stabilization method. (1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer appro...
Lecture 08 -Jack Simons Electronic Structure Theory- Coupled-cluster theory
มุมมอง 4.6K13 ปีที่แล้ว
Coupled-cluster (CC) theory; analogy to cluster expansion in statistical mechanics; the CC equations are quartic. (1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation th-cam.com/video/Z5cq7JpsG8I/w-d-xo.html (2)Jack Simons Electronic Structure Theory- Session 2- Hartree-Fock th-cam.com/video/AomWdf0g-e0/w-d-xo.html (3)Jack Simons Electronic Structure Theory- Ses...
Lecture 07-Jack Simons Electronic Structure Theory- Configuration interaction theory
มุมมอง 4.6K13 ปีที่แล้ว
Configuration interaction (CI) and multi-configuration self-consistent field (MCSCF) methods; strengths and weaknesses; two-electron integral transformation. (1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation th-cam.com/video/Z5cq7JpsG8I/w-d-xo.html (2)Jack Simons Electronic Structure Theory- Session 2- Hartree-Fock th-cam.com/video/AomWdf0g-e0/w-d-xo.html (3)...
Lecture 06-Jack Simons Electronic Structure Theory- Møller-Plesset perturbation theory
มุมมอง 5K13 ปีที่แล้ว
Determining the CI amplitudes using Moller-Plesset perturbation theory (MPn); Brillouin theorem; strengths and weaknesses of MPn; non-convergence of MPn can give crazy results. (1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation th-cam.com/video/Z5cq7JpsG8I/w-d-xo.html (2)Jack Simons Electronic Structure Theory- Session 2- Hartree-Fock th-cam.com/video/AomWdf0g...
Lecture 04-Jack Simons Electronic Structure Theory- Linear combinations of atomic orbitals
มุมมอง 9K13 ปีที่แล้ว
The Hartree-Fock molecular orbitals; LCAO-MO expansion; Hartree-Fock equations in matrix form; one- and two-electron integrals; the iterative SCF process; scaling with basis set size; how virtual orbitals change with basis set; core, valence, polarization, and diffuse basis functions; Slater-type and Gaussian-type basis functions; contracted Gaussian functions; Rydberg and extra-diffuse basis f...
Lecture 05-Jack Simons Electronic Structure Theory- Basis sets
มุมมอง 5K13 ปีที่แล้ว
Basis set notations; complete-basis extrapolation of the Hartree-Fock and correlation energies. (1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation th-cam.com/video/Z5cq7JpsG8I/w-d-xo.html (2)Jack Simons Electronic Structure Theory- Session 2- Hartree-Fock th-cam.com/video/AomWdf0g-e0/w-d-xo.html (3)Jack Simons Electronic Structure Theory- Session 3- Dynamical ...
Lecture 03-Jack Simons Electronic Structure Theory- Dynamical pair correlations
มุมมอง 6K13 ปีที่แล้ว
Dynamical and essential electron correlation; polarized orbital pairs; dynamical correlation; configuration interaction; how important correlation is; reminder about cusps and introduction to explicitly correlated wave functions. (1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation th-cam.com/video/Z5cq7JpsG8I/w-d-xo.html (2)Jack Simons Electronic Structure Theo...
Lecture 02-Jack Simons Electronic Structure Theory- Hartree-Fock
มุมมอง 15K13 ปีที่แล้ว
Slater-Condon rules; the Hartree-Fock approximation; Coulomb and exchange interactions; Koopmans theorem, the meaning of orbital energies; Brillouin theorem; molecular orbitals are delocalized; reminder on the limitations of single determinant wave functions. (1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation th-cam.com/video/Z5cq7JpsG8I/w-d-xo.html (2)Jack Si...
Lecture 01-Jack Simons Electronic Structure Theory- Born-Oppenheimer approximation
มุมมอง 36K13 ปีที่แล้ว
The Born-Oppenheimer approximation; non-adiabatic couplings; the electronic and vibration-rotation Schrodigner equations; atomic units; electronic cusps, electronic wave functions and energy surfaces; orbitals and spin-orbitals, Slater determinants; effects of antisymmetry; problems arising when using single determinant approximations; certain states require more than one determinant; restricte...
Lecture 10-Jack Simons Electronic Structure Theory- Error trends
มุมมอง 2.4K15 ปีที่แล้ว
Typical error magnitudes for various methods and various basis sets. (1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation th-cam.com/video/Z5cq7JpsG8I/w-d-xo.html (2)Jack Simons Electronic Structure Theory- Session 2- Hartree-Fock th-cam.com/video/AomWdf0g-e0/w-d-xo.html (3)Jack Simons Electronic Structure Theory- Session 3- Dynamical pair correlations th-cam.co...

ความคิดเห็น

  • @alexfajardo9485
    @alexfajardo9485 หลายเดือนก่อน

    I’ve never heard about coupled channel theory, do you have some references?

  • @johnjaksich431k
    @johnjaksich431k ปีที่แล้ว

    Thank you- indeed!

  • @rogeriogouvea7278
    @rogeriogouvea7278 2 ปีที่แล้ว

    great lecture

  • @martineli15
    @martineli15 4 ปีที่แล้ว

    chemistry has no math they said... I'm kidding, this is what i love in chemistry. Great lecture!!

  • @harrypearce5503
    @harrypearce5503 4 ปีที่แล้ว

    Awesome presentation! It resolved some confusion I had regarding non-adiabicity. I also found the electron correlation slater orbital information interesting.

  • @sounouhidguesmi7995
    @sounouhidguesmi7995 7 ปีที่แล้ว

    thanks prof

  • @protectionsecularism6090
    @protectionsecularism6090 7 ปีที่แล้ว

    thank you very much, very perfect lectures, sir. are there high resolution videos of these lectures?

  • @NEETJEEADVANCEDCHEMISTERY
    @NEETJEEADVANCEDCHEMISTERY 8 ปีที่แล้ว

    plz sir make more video on semiemperical electronic structer theory

  • @NEETJEEADVANCEDCHEMISTERY
    @NEETJEEADVANCEDCHEMISTERY 8 ปีที่แล้ว

    sir we are wating for your next lacture searise

  • @guylandry4806
    @guylandry4806 8 ปีที่แล้ว

    thank you, but I like to know how the DFT study the structural properties, electronic and thermodynamic metformin molecule.

  • @victorfuentes150
    @victorfuentes150 9 ปีที่แล้ว

    Perfect class, everything was very understandable. Greatings from a spanish chemistry student.

  • @aksdeb
    @aksdeb 9 ปีที่แล้ว

    Thank you Sir

  • @live4Cha
    @live4Cha 10 ปีที่แล้ว

    thanks for sharing your valuable knowledge with the world outside, that's American generosity, sipas

  • @anirban1408
    @anirban1408 11 ปีที่แล้ว

    I think..it will be very helpfull for me

  • @mohsenir69
    @mohsenir69 11 ปีที่แล้ว

    Thank you Mr. Simons

  • @vsprasannaa
    @vsprasannaa 11 ปีที่แล้ว

    Nice lecture, I especially enjoyed the motivation in coupled cluster from Meyer-Meyer cluster expansion. Thanks!

  • @ABHISHEKMONS
    @ABHISHEKMONS 11 ปีที่แล้ว

    Excellent teaching ! The entire series of lectures has been extremely helpful. Thanks.

  • @projekcja
    @projekcja 11 ปีที่แล้ว

    No, no no no no. Don't call Psi 'sci'. Other than that, good presentation.

  • @rubecube8875
    @rubecube8875 12 ปีที่แล้ว

    You're a life saver.

  • @rubecube8875
    @rubecube8875 12 ปีที่แล้ว

    Compu chem can be pretty mind boggling can't it. Are you working with Gaussian? I was assigned a compu chem thesis project because they know I'm a programmer and my god its tricky.

  • @rubecube8875
    @rubecube8875 12 ปีที่แล้ว

    Brilliant lecture, thanks for this. I'm developing computational algorithms for Gaussian for my thesis project but theres some serious mind bending quantum mechanics theory that I need to learn so I have an idea of whats going on.

  • @edenguy17
    @edenguy17 12 ปีที่แล้ว

    great explanation and video, but the quality could be higher - the smaller letters are hardly or not readable

  • @Snape75
    @Snape75 12 ปีที่แล้ว

    Yes, much obliged. I'm a second year P.h.D student who is trying to focus in computational chemistry, but due to odd class requirements/scheduling, I've not been able to take any formal coursework in this field. This is really a great 'crash course' for me.

    • @codyphillips9627
      @codyphillips9627 8 หลายเดือนก่อน

      My goodness I am in the same boat you were. I hope all went well for you

  • @tekaaable
    @tekaaable 12 ปีที่แล้ว

    Thanks!

  • @darfunkelidas
    @darfunkelidas 13 ปีที่แล้ว

    Thank you for this, I work on machine learning and biofuels but I've recently taken interest in quantum mechanics. This is great!

  • @umbraemilitos
    @umbraemilitos 14 ปีที่แล้ว

    Can two electron integrals produce negative values?

  • @sleepwalker109
    @sleepwalker109 14 ปีที่แล้ว

    Hey Jack, I am currently in the process of writing a BSc Chemistry project on two enzymes using Gaussian to model them and have found your videos very useful. Unfortunately, I can't cite them in my report, is there a specific report or website you could suggest where this is all written down? Many thanks, David.

  • @hahuyctu
    @hahuyctu 14 ปีที่แล้ว

    Thanks for posting again with the new version. It makes me more comfortable for studying online. Thanks a lot Prof. Jack Simons.

  • @nezmatul
    @nezmatul 14 ปีที่แล้ว

    The multi-determinant description electronic states is one of the most mind-bending for people, like me, who are instinctively used to describing things in terms of a single electron configuration. Thanks for posting these lectures; they help.

  • @nezmatul
    @nezmatul 14 ปีที่แล้ว

    Thanks for posting these lectures. Jack's talks are very clear and helpful for studying this difficult subject.