DFT for inorganic chemists
August 5, 2010 3:08 PM Subscribe
Do you know of resources for understanding Density Functional Theory for Inorganic Chemists?
I'm teaching a graduate division inorganic chemistry class in the fall, where we will spend some time covering theories of chemical bonding including lewis bonding, valence bonding, and MO theory. These bonding descriptions are of course well covered in pretty much any modern inorganic chemistry textbook.
Density Functional Theory (DFT) is increasingly important for understanding chemical bonding. I'd like to include at least one, possibly two lectures on it. But the pedagogical materials for teaching DFT at any level seem to be missing, except perhaps for teaching in the context of physical chemistry which is more mathematically intensive than is called for in this class.
So hive mind, what can you suggest for 'DFT for inorganic chemists'? These are people who probably won't be making DFT calcuations themselves, but should be learning how to evaluate primary literature papers that use DFT to come to conclusions that are relevant for inorganic chemists.
I'm teaching a graduate division inorganic chemistry class in the fall, where we will spend some time covering theories of chemical bonding including lewis bonding, valence bonding, and MO theory. These bonding descriptions are of course well covered in pretty much any modern inorganic chemistry textbook.
Density Functional Theory (DFT) is increasingly important for understanding chemical bonding. I'd like to include at least one, possibly two lectures on it. But the pedagogical materials for teaching DFT at any level seem to be missing, except perhaps for teaching in the context of physical chemistry which is more mathematically intensive than is called for in this class.
So hive mind, what can you suggest for 'DFT for inorganic chemists'? These are people who probably won't be making DFT calcuations themselves, but should be learning how to evaluate primary literature papers that use DFT to come to conclusions that are relevant for inorganic chemists.
Density Functional Theory (DFT) is increasingly important for understanding chemical bonding.
Not sure what you mean by this. In another life I put together a computational chemistry thesis that included some DFT, and as I recall, it's ultimately a computational approximation to address the multiple bodies problem that comes up in trying to solve for the ground state wave functions of individual electrons in a system described by Schrodinger's equation. I'm not sure in what sense it reveals anything about the actual nature of chemical bonding beyond what is more formally described by quantum theory and the Hohenberg-Kohn theorems. Moreover, I suspect that any results from papers that are heavy on DFT are going to be relatively opaque to critical evaluation if you don't know the math. It's been a while though and maybe things have changed since my day.
In any event, the Sholl and Steckel book appears to be the best (perhaps only) decent primer that isn't heavily mathematical. It still requires a fair bit of mathiness on my review, but take a read of the intro on Google books and decide for yourself. Maybe a few selected chapters out of this book would serve your purpose.
posted by drpynchon at 6:10 PM on August 5, 2010 [1 favorite]
Not sure what you mean by this. In another life I put together a computational chemistry thesis that included some DFT, and as I recall, it's ultimately a computational approximation to address the multiple bodies problem that comes up in trying to solve for the ground state wave functions of individual electrons in a system described by Schrodinger's equation. I'm not sure in what sense it reveals anything about the actual nature of chemical bonding beyond what is more formally described by quantum theory and the Hohenberg-Kohn theorems. Moreover, I suspect that any results from papers that are heavy on DFT are going to be relatively opaque to critical evaluation if you don't know the math. It's been a while though and maybe things have changed since my day.
In any event, the Sholl and Steckel book appears to be the best (perhaps only) decent primer that isn't heavily mathematical. It still requires a fair bit of mathiness on my review, but take a read of the intro on Google books and decide for yourself. Maybe a few selected chapters out of this book would serve your purpose.
posted by drpynchon at 6:10 PM on August 5, 2010 [1 favorite]
I'm an inorganic chemistry graduate student (research is in synthetic, organometallic actinide chemistry). My advisor taught a little bit of DFT analysis (just understanding the data and what it means WRT bonding) to her upper division undergrad advanced inorg chem class. I was a TA for her for that class.
She actually taught them Group Theory, but it was just the basics. (It was basically the first two weeks of my quarter-long graduate-level Group Theory course). They learned enough to work through the math to get to orbital pictures (phases of the orbitals, and their relative magnitude). Then she showed them actual DFT calculations she had run on her computer just to show them how the orbital pictures they had learned to deduce matched with what the computer generated.
This is really all she did, and as a result they got an understanding of what DFT is and how they themselves could calculate and get to the same result (of course, only very simple molecules!). She struggled to teach them the Group Theory, though. It really requires lots of examples in class to be worked through to the end.
If I were to suggest anything to you, I would really suggest that you find a good paper, that isn't too long, that involves synthesis and the accompanying supporting DFT data. Have your students read it, help them understand the paper, and just use the paper to explain to them what DFT is and what inorg chemists use it for.
Happy to email back and forth with you about this if you like! I'll go make sure my email is in my profile, in case you'd like to chat.
posted by rio at 8:55 PM on August 5, 2010 [2 favorites]
She actually taught them Group Theory, but it was just the basics. (It was basically the first two weeks of my quarter-long graduate-level Group Theory course). They learned enough to work through the math to get to orbital pictures (phases of the orbitals, and their relative magnitude). Then she showed them actual DFT calculations she had run on her computer just to show them how the orbital pictures they had learned to deduce matched with what the computer generated.
This is really all she did, and as a result they got an understanding of what DFT is and how they themselves could calculate and get to the same result (of course, only very simple molecules!). She struggled to teach them the Group Theory, though. It really requires lots of examples in class to be worked through to the end.
If I were to suggest anything to you, I would really suggest that you find a good paper, that isn't too long, that involves synthesis and the accompanying supporting DFT data. Have your students read it, help them understand the paper, and just use the paper to explain to them what DFT is and what inorg chemists use it for.
Happy to email back and forth with you about this if you like! I'll go make sure my email is in my profile, in case you'd like to chat.
posted by rio at 8:55 PM on August 5, 2010 [2 favorites]
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1. A PDF with a short introduction to DTF. Some math there, but should be fairly straightforward for grad level students.
2. Density Functional Theory: A Practical Introduction by David Scholl, seems to be fairly practical in its focus, so it should be understandable by grad students who are not specifically P-chemists. I don't have direct experience with it, but the two reviews on it see to suggest it's what you're looking for.
Good luck!
posted by darkstar at 4:23 PM on August 5, 2010 [1 favorite]