Lecture 01-Jack Simons Electronic Structure Theory- Born-Oppenheimer approximation
ฝัง
- เผยแพร่เมื่อ 5 ก.พ. 2025
- 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; restricted and unrestricted wave functions.
(1)Jack Simons Electronic Structure Theory- Session 1- Born-Oppenheimer approximation
• Lecture 01-Jack Simons...
(2)Jack Simons Electronic Structure Theory- Session 2- Hartree-Fock
• Lecture 02-Jack Simons...
(3)Jack Simons Electronic Structure Theory- Session 3- Dynamical pair correlations
• Lecture 03-Jack Simons...
(4)Jack Simons Electronic Structure Theory- Session 4- Linear combinations of atomic orbitals
• Lecture 04-Jack Simons...
(5)Jack Simons Electronic Structure Theory- Session 5- Basis sets
• Lecture 05-Jack Simons...
(6)Jack Simons Electronic Structure Theory- Session 6- Møller-Plesset perturbation theory
• Lecture 06-Jack Simons...
(7)Jack Simons Electronic Structure Theory- Session 7- Configuration interaction theory
• Lecture 07-Jack Simons...
(8)Jack Simons Electronic Structure Theory- Session 8- Coupled-cluster theory
• Lecture 08 -Jack Simon...
(9)Jack Simons Electronic Structure Theory- Session 9- Metastable anions
• Lecture 09-Jack Simons...
(10)Jack Simons Electronic Structure Theory- Session 10- Error trends
• Lecture 10-Jack Simons...
(11)Jack Simons Electronic Structure Theory- Session 11- Density functional theory
• Lecture 11-Jack Simons...
(12)Jack Simons Electronic Structure Theory- Session 12- Gradients and reaction paths
• Lecture 12-Jack Simons...
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... ), and he has mentored more than 65 Ph. D. and postdoctoral students at Utah.
Thanks for posting again with the new version. It makes me more comfortable for studying online. Thanks a lot Prof. Jack Simons.
Thanks for posting these lectures. Jack's talks are very clear and helpful for studying this difficult subject.
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.
My goodness I am in the same boat you were. I hope all went well for you
Awesome presentation! It resolved some confusion I had regarding non-adiabicity. I also found the electron correlation slater orbital information interesting.
chemistry has no math they said... I'm kidding, this is what i love in chemistry. Great lecture!!
Thank you- indeed!
great lecture
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.
I’ve never heard about coupled channel theory, do you have some references?
thanks for sharing your valuable knowledge with the world outside, that's American generosity, sipas
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.
thanks prof
thank you, but I like to know how the DFT study the structural properties, electronic and thermodynamic metformin molecule.
No, no no no no. Don't call Psi 'sci'.
Other than that, good presentation.