Reddit mentions: The best quantum chemistry books

I love science books. These are all on my bookshelf/around my apt. They aren't all chemistry, but they appeal to my science senses:

I got a coffee table book once as a gift. It's Theodore Gray's The Elements. It's beautiful, but like I said, more of a coffee table book. It's got a ton of very cool info about each atom though.

I tried The Immortal Life of Henrieta Lacks, which is all about the people and family behind HeLa cells. That was a big hit, but I didn't care for it.

I liked The Emperor of all Maladies which took a long time to read, but was super cool. It's essentially a biography of cancer. (Actually I think that's it's subtitle)

The Wizard of Quarks and Alice in Quantumland are both super cute allegories relating to partical physics and quantum physics respectively. I liked them both, though they felt low-level, tying them to high-level physics resulted in a fun read.

Unscientific America I bought on a whim and didn't really enjoy since it wasn't science enough.

The Ghost Map was a suuuper fun read about Cholera. I love reading about mass-epidemics and plague.

The Bell that Rings Light, In Search of Schrödinger's Cat, Schrödinger's Kittens, The Fabric of the Cosmos and Beyond the God Particle are all pleasure reading books that are really primers on Quantum.

I also tend to like anything by Mary Roach, which isn't necessarily chemistry or science, but is amusing and feels informative. I started with Stiff but she has a few others that I also enjoyed.

Have fun!

Personally I make a distinction between scripting and programming that doesn't really exist but highlights the differences I guess. I consider myself to be scripting if I am connecting programs together by manipulating input and output data. There is lots of regular expression pain and trial-and-error involved in this and I have hated it since my first day of research when I had to write a perl script to extract the energies from thousands of gaussian runs. I appreciate it, but I despise it in equal measure. Programming I love, and I consider this to be implementing a solution to a physical problem in a stricter language and trying to optimise the solution. I've done a lot of this in fortran and java (I much prefer java after a steep learning curve from procedural to OOP). I love the initial math and understanding, the planning, the implementing and seeing the results. Debugging is as much of a pain as scripting, but I've found the more code I write the less stupid mistakes I make and I know what to look for given certain error messages. If I could just do scientific programming I would, but sadly that's not realistic. When you get to do it it's great though.

The maths for comp chem is very similar to the maths used by all the physical sciences and engineering. My go to reference is Arfken but there are others out there. The table of contents at least will give you a good idea of appropriate topics. Your university library will definitely have a selection of lower-level books with more detail that you can build from. I find for learning maths it's best to get every book available and decide which one suits you best. It can be very personal and when you find a book by someone who thinks about the concepts similarly to you it is so much easier.
For learning programming, there are usually tutorials online that will suffice. I have used O'Reilly books with good results. I'd recommend that you follow the tutorials as if you need all of the functionality, even when you know you won't. Otherwise you get holes in your knowledge that can be hard to close later on. It is good supplementary exercise to find a method in a comp chem book, then try to implement it (using google when you get stuck). My favourite algorithms book is Numerical Recipes - there are older fortran versions out there too. It contains a huge amount of detailed practical information and is geared directly at computational science. It has good explanations of math concepts too.

For the actual chemistry, I learned a lot from Jensen's book and Leach's book. I have heard good things about this one too, but I think it's more advanced. For Quantum, there is always Szabo & Ostlund which has code you can refer to, as well as Levine. I am slightly divorced from the QM side of things so I don't have many other recommendations in that area. For statistical mechanics it starts and ends with McQuarrie for me. I have not had to understand much of it in my career so far though. I can also recommend the Oxford Primers series. They're cheap and make solid introductions/refreshers. I saw in another comment you are interested potentially in enzymology. If so, you could try Warshel's book which has more code and implementation exercises but is as difficult as the man himself.

Jensen comes closest to a detailed, general introduction from the books I've spent time with. Maybe focus on that first. I could go on for pages and pages about how I'd approach learning if I was back at undergrad so feel free to ask if you have any more questions.



Out of curiosity, is it DLPOLY that's irritating you so much?

Well, excited-state calculations aren't that easy. Neglecting magnetic interactions doesn't really simplify things much - they're normally neglected in QC calculations (except for heavy elements where SO-coupling becomes significant).

One idea is that you might try repeating (and perhaps improving on) Pekeris calculations on helium from the 60's, which are fairly well-known. The drawback here is that like Hylleraas method (which he built on), it's not going to tell you much about current methods in 'real world' use. But it's almost certainly the best trade-off for programming simplicity versus accuracy.

If you're more interested in learning something that might be of practical use, then a Hartree-Fock implementation is certainly the best starting point for any atomic/molecular calculation. Nearly all quantum-chemical methods build directly on H-F, so even if you want to do something more accurate, you'll need to start with HF. Szabo and Ostlund is pretty good for HF and post-HF methods, and has Fortran sources to a basic HF program in it. (Despite it's name though, it's a bit dated and doesn't deal with DFT methods at all). So you could start with a basic HF program, and if you still really want to do excited states after that, the simplest more accurate method would be to move to Configuration Interaction. Specifically, you could do a CI-Singles calculation to get the excited states. (at that level, we're talking errors of ~ 1 eV, so you might understand why magnetic interactions are negligible!) If you're really ambitious you could go on and go to higher CI levels.

But if your goal is to learn quantum mechanics rather than quantum chemistry, I wouldn't go too far with it. I'd expect an understanding of the HF method (although not necessarily its practical implementation) to be necessary for a good grounding in QM. And I'd expect any grad student in Q-chem to be able to write an implementation. But going from a basic Hartree-Fock program to a more sophisticated one, and from a HF program to a CI program can take quite a bit of work, very little of which consists of learning any new physics. For someone who knows the HF method well, you could pretty much summarize the entire theory behind CI in five words: "Linear expansion in Slater determinants."

There is a wonderful book on VB theory called A Chemist's Guide To Valence Bond Theory by Sason Shaik and Phillipe Hiberty that discusses the modern implementation of VB Theory and compares it to MO Theory and discusses the supposed shortcomings of VB Theory. It turns out it can actually yield the exact same results as MO Theory. One of the main reasons for the success MO theory over VB theory is that for a time it was incredibly easier to do computations with MO theory. But, VBT is starting to make a comeback!

Anyway, MO theory would yield the exact orbitals for a molecule if you could include what is called Full Configuration Interaction. VB theory yields the exact same orbitals if you account for all of the resonance structures of the molecule. The trouble is that neither of these can be done practically and yield meaningful results.

I personally have done this (it can be done with pen and paper) to find the wave functions of H2 in a minimum basis set (key point, I was able to do this on paper because I only used 1s orbitals). Constructing the wave functions by building molecular orbitals and including configuration interaction yields the same result as constructing valence orbitals and including resonance. Its neat stuff.

Edit: I just read a great paper on this topic. Its a discussion between the above authors and Roald Hoffmann on VB vs MO theory. Its a fun and interesting read, and is worth checking out.

> What happens if the crystal is not cubic? I assume the circular dichroism cancels in some way, but why?

Cubic crystals tend not to alleviate the degeneracy of the M_J quantum numbers (I'm just talking about atomic transitions here, not crystal states or molecular states). There are situations where imperfections cause symmetry breaking that leads to alleviation of degeneracy, but not in a perfect crystal. This only applies to insulators by the way. If you have a metallic crystal, free currents in the metal can cause circular dichroism.

> In what way do things get complicated, exactly?

You can have chiral molecules, but floating in solution their relative orientations are random. As a result circular dichroism is not measurable in the ensemble unless you can cause macroscopic alignment of the molecules (like in a chiral nematic liquid crystal).

Also, it's complicated because molecular wavefunctions are not as intuitive as atomic wavefunctions. It's tough to figure out whether a molecule will exhibit certain optical properties without doing molecular orbital calculations. Though, group theory can give you a reasonable intuition for many cases.

> Are there any handles I could use to understand things better?

This is a pretty complex topic that requires an understanding of quantum mechanics and group theory. I didn't fully understand all of this until the last year of my Ph.D. You should take some classes in condensed and soft matter, for starters.

There are some books I guess I could recommend:

• Bransden and Joachain
  
  
• Tinkham
  
  
• Bishop
  
• Powell
  
  
• Henderson and Imbusch (my favorite)
  
  As for what keywords to use in a literature seach. I couldn't tell you. There are quite a few situations that lead to circular dichroism which require different physics to understand. Without knowing exactly what domain you are working in and the details of what you are trying to do, I can only suggest you look for "circular dichroism" on google scholar.
  
  I posted a comment a while ago describing, in detail, my workflow for understanding a topic. Maybe it will help you figure out what you are trying to figure out.

If you are looking for a project for you and a programming friend to work on, the I suggest to you "Modern Quantum Chemistry" by Szabo and Ostlund. It isn't really modern any more, but it teaches you the fundamentals of setting up a Hartree-Fock calculation, which is a good "character building" exercise for a computational chemist. There is even a sample program in the back of the book (it is in Fortran). I'd recommend you and your friend port it over to C (or some other language that is familiar to one of you), as a project. The book can be had for ~$15 http://www.amazon.com/Modern-Quantum-Chemistry-Introduction-Electronic/dp/0486691861

Nobel laureate in one field?? Did you miss the bit about the other Nobel prize?

Francis Crick called him the father of molecular biology: http://articles.latimes.com/1986-03-01/local/me-13101_1_crick

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Textbooks written:

General Chemistry

The Nature of the Chemical Bond and the Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry

Introduction to Quantum Mechanics with Applications to Chemistry

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Vitamin C vindication:

The trouble with most vitamin C studies is usually too small a dose. Also the oral vs intravenous thing. You know animals produce grams and grams per day, humans have a genetic deficit. This is my favourite article to explain: http://www.hearttechnology.com/1992-v07n01-p005.pdf

http://scienceblogs.com/gofindyourowndamnlinks/2009/02/18/vitamin-c-and-cancer-has-linus-pauling-b/

http://www.prnewswire.com/news-releases/linus-pauling-vindicated-researchers-claim-rda-for-vitamin-c-is-flawed-71172707.html

https://www.theguardian.com/science/2008/aug/05/cancer.medicalresearch

http://www.lifeextension.com/magazine/2008/4/newly-discovered-benefits-of-vitamin-c/Page-01

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Heart disease is scurvy:

http://nutritionreview.org/2013/04/collagen-connection/

http://www4.dr-rath-foundation.org/pdf-files/heart_book.pdf

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Also, here's an interesting read on nukes (remember that peace prize?) and free radicals (that other one was in chemistry): http://www.lifeextension.com/magazine/2011/6/optimize-your-internal-defenses-against-radiation-exposure/Page-02

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I hope this helps! My personal random-guy-on-the-internet recommendation is several hundred milligrams a few times a day, preferably away from food, increasing dosage during illness.

I learned GT from this book. Very focused on solid state physics.
This is also quite good.

My dissertation is on the pseudo Jahn-Teller effect (symmetry breaking in highly symmetric, NON-electronically degenerate systems) and developing a DFT method for assessing vibronic coupling. This is probably one of the best explanations I've heard from a non-theory person.

>This is because most molecules don't have low-lying electronic states with the "right" symmetry to see the coupling.

There's a pretty straightforward rule that you can use to predict which electronic states are valid for vibronic coupling. The direct product of the electronic state of State #1 and State #2 must yield the symmetry of the vibrational mode causing the symmetry breaking.

So, a simple example is Si2H4 (Ethylene with the carbons replaced with silicon). The molecule is planar (D2H symmetry) but unlike Ethylene, Si2H4 likes to take on a trans-bent configuration (C2H symmetry). The vibrational mode responsible for this is a b2G mode. Si2H4 is in a 1AG state, so we need to look for excited states that will give b2G when a direct product is taken... So you go and look at a product table for D2H (http://www.webqc.org/symmetrypointgroup-d2h.html at the bottom) you can see the only combination using 1AG that gives B2G is B2G... So the Jahn-Teller problem is described as: 1AG x B2G -> B2G.

I use this reference to teach JT-effect in an undergrad quantum lab.

This book was written by arguablythe expert on this stuff. You can search for more work by Isaac Bersuker, James Boggs, and Alexander Boldyrev if you're interested.

Sorry I suck at reddit formatting.

Haha.

But if you're serious, then you probably don't know many chemists. They know more about chemistry than your typical physicist, and you're asking a physical/inorganic chemistry question.

If you can find it in your library, check out Atkins' Molecular Quantum Mechanics book. It doesn't have electron affinity in it, but it's one of the best introductory texts out there.

I do understand that physicists, at least often, exploit approximations. I was merely wondering if it is possible or profitable to learn quantum mechanics from a group-theoretic perspective (from books like this or this). Thank you for the other recommendations! They will keep me busy for quite some time!

>Quantum chaos theory

Gutzwiller's book

> ETH & thermalization

These 3 reviews: 1, 2, 3

> Quantum scars

Honestly, I haven't found a good one. Maybe Heller's new book.

> quantum dynamics (for strongly correlated systems)

I don't think a good general theory exists at this point, it's all a little case-by-case. This review provides some nice context and should help point you to additional references.


> quantum many body scars

These really are a new and still not-fully-understood phenomenon. The first serious theoretical study is the Turner paper from November 2017. I think all the current scar papers cite it, so for more just look at its google scholar page
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> tensor networks for this specific topic

These are the two main papers I know of: 1, 2.


EDIT: You should probably read the experimental paper where these were discovered.

EDIT 2: Not sure how much you already know about tensor networks, but I really must recommend DMRG in the age of MPS for an intro to how they're used to numerically simulate things.

Apart from that you can also work your way through textbooks, such as Molecular Quantum Mechanics, read popular publications such as A Brief history of time or The Elegant Universe (haven't read those unfortunately).

You can also visit the subreddit /r/Physics, to be up to date, ask questions and such, or even visit 4Chans /sci/ which gives you access to a large science and math guide.

https://www.amazon.com/Modern-Quantum-Chemistry-Introduction-Electronic/dp/0486691861

I'm in chemistry, this is what I recommend to everybody doing q. chem. It explains things in a pretty understandable way imo. Also it's cheap

For computational chemistry:

You will need to have a solid understanding of Quantum Chemistry. The two commonly used books for this is the following...

Quantum Chemistry: 6th ed. by Levine

Modern Quantum Chemistry by Szabo.

Honestly don't worry too much about the newest edition of Levine. I've been using the 5th edition and not much has changed. Szabo is published by Dover so its dirt cheap.

For actual computational chemistry, Cramer does a decent job.

As a chemistry, I would love to receive this as a gift:

http://www.amazon.com/Structure-Introduction-Structural-Chemistry-Non-Resident/dp/0801403332/ref=sr_1_1?ie=UTF8&qid=1302701767&sr=8-1

If you are looking for resources to help you learn electronic structure theory, I recommend the textbook by Szabo and Ostlund here.

McQuarrie Quantum Chemisty is superb.

Here are some links for the product in the above comment for different countries:

Amazon Smile Link: http://smile.amazon.com/Group-Theory-Quantum-Mechanics-Chemistry/dp/0486432475


|Country|Link|
|:-----------|:------------|
|UK|amazon.co.uk|
|Spain|amazon.es|
|France|amazon.fr|
|Germany|amazon.de|
|Japan|amazon.co.jp|
|Canada|amazon.ca|
|Italy|amazon.it|
|China|amazon.cn|




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If you've a mathematical bent, Szabo and Ostlund gives a good overview of modern quantum chemistry. Less than $15, and much more readable than most quantum books out there (I'm looking at you, Atkins)

I can never pass up an opportunity to grind this particular ax - valence bond theory is actually a current area of research and is used in numerous applications. It is not merely a stepping stone to learning MO theory for the understanding of molecular structure and reactivity.

The Hartree-Fock method builds molecular orbitals for a given molecule out of atomic orbitals of a given basis set. Depending on how much calculus you know, this project may be difficult, as it is more appropriate for a 3rd year university student. If you're still interested though, these two books and ppt should help:
linus pauling
Attila Szabo
An Introduction to Quantum Chemistry

Another idea you guys could look into is researching the chemistry of semiconductors in computer chips, how semiconductors work, and possibly look into the future of quantum computing (if there is one).

Sorry to take so long to get back to you.

http://www.amazon.com/Group-Theory-Quantum-Mechanics-Chemistry/dp/0486432475

You need to go to the library and checkout the Dekock and Gray book.

This one? https://www.amazon.com/dp/3642280269
Edit: shortened link.

To get into quantum chemistry(wavefunction based, non-DFT), I can recommend:

Modern Quantum Chemistry It is quite old (and is missing most of the modern methods and going in depth on some outdated methods) but explains the basics better than any other resource I have found.

And the Slides from Klopper et al. :

chapter 1

chapter 2

chapter 3

chapter 4

chapter 5

chapter 6

chapter 7

I believe you will find, that your program is not a good fit for most problems in quantum chemistry.