Currently, I have some experience with classical molecular dynamics simulations, and I've had undergraduate course in quantum mechanics (the course was "analytical" one, no approaches to computer simulations were covered, so I'm familiar with Schroedinger equation, but not with Liouville's equation).

I've tried reading some papers, but I often can't just relate some concepts to each other, probably due to lack of some basic knowledge.

What is a good reading to get some basic background in mixed quantum-classical simulations?

Is "QM/MM" a synonym for mixed quantum classical methods or just one approach?

  • $\begingroup$ Just to clarify - are you looking for background including QM stuff from scratch, or just for the combination? $\endgroup$
    – Aesin
    Aug 11 '12 at 23:35
  • $\begingroup$ @Aesin I have neraly zero knowlege of numerical approaches to modeling quantum systems, but I do know the basics of QM itself. $\endgroup$
    – aland
    Aug 11 '12 at 23:48
  • 1
    $\begingroup$ It sounds like you're looking for a text like Berendsen's Simulating the Physical World. $\endgroup$
    – aeismail
    Aug 13 '12 at 19:04
  • $\begingroup$ Thanks, @aeismail. Berendsen's book is indeed a very good reading, and Part I, Ch. 5 is describing what I was looking for. $\endgroup$
    – aland
    Aug 19 '12 at 2:31

I am not exactly familiar with the standard chemistry curriculum, so I don't really know what people are taught in a molecular dynamics course.

However, a very good read is David Tannor's book "Introduction to Quantum Mechanics - a time-dependent perspective". I haven't read the full book, however, all parts I went through are excellent. Tannor introduces numerical methods (focusing on the time-dependent Schrödinger equation) and gives a chapter on molecular dynamics. However, I cannot say how the chapter on molecular dynamics relates the numerical methods chapter. The book also goes into semiclassical methods (in an excellent way).

So, in conclusion, the book has good material on all keywords that you gave in your question, however, as someone how does not work in this field, I cannot reliably judge how valuable Tannor's exposition will be for you specifically.

  • $\begingroup$ I've finally managed to get Tannor's book and it is just what I need. Thanks! $\endgroup$
    – aland
    Aug 19 '12 at 1:15

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