This question already has an answer here:

There are tons and tons of physics simulators for classical/large scale physics. I'm interested in a simulator in which you feed an input as atoms and positions and it simulates the evolution of the system. That is, it must form bonds, ions, and so on as would happen naturally. But it should be fast enough that I could be able to actually feed some huge materials into it (a full scale transistor, perhaps?) and it would be able to simulate it accurately and under reasonable times.

In other words, what I do not want is a system based on higher models such as fluid dynamics, heat transfer and so on. I want it to let those phenomena emerge.

I'm aware maybe what I am asking is too much, but is there anything at least close to it?


Before answering, please see our policy on resource recommendation questions. Please write substantial answers that detail the style, content, and prerequisites of the book, paper or other resource. Explain the nature of the resource so that readers can decide which one is best suited for them rather than relying on the opinions of others. Answers containing only a reference to a book or paper will be removed!

marked as duplicate by Qmechanic Nov 16 '14 at 8:05

This question has been asked before and already has an answer. If those answers do not fully address your question, please ask a new question.


Yes, I'm doing research with exactly such a concept right now. It is called molecular dynamics. It works exactly as you stated: you feed atom types and positions into it and get the time evolution of the system. I am also using what is known as a reactive potential, which allows chemical reactions, and the formation of bonds and ions (specifically, I am doing lithium ion simulations in carbon).

As for a transistor, those range in size. Experimental concepts have them as small as 1-7 atoms (at least according to the Wikipedia page; I know nothing about them); however, more conventional transistors could probably be simulated atomistically as well. My systems consist of 1-2 million atoms in a volume of 20x20x20 nanometers.

What I'm doing isn't quite quantum, but it's not quite classical either. It's in between. The potential (also known as a force field) that describes the interactions between the atoms was developed through quantum studies.

  • $\begingroup$ Hmmmmmm great answer overall and it is interesting to hear those keywords exist, but... since you're there, could you name some of the tools you know? (= $\endgroup$ – MaiaVictor Nov 16 '14 at 5:25
  • $\begingroup$ Certainly! LAMMPS is what I use. It's optimized for large systems like supercomputers. But NAMD and Gromacs are also very popular. $\endgroup$ – Nick Nov 16 '14 at 5:31

Not the answer you're looking for? Browse other questions tagged or ask your own question.