I was wondering if anybody knew of an industry application of computational quantum mechanics. For example, the efficient placement of circuit elements on a PCB is in part motivated by classical FDTD simulations. I can make a long list of applications of classical methods and simulation, but I can't think of one where quantum mechanics is used. Additionally, I know of quantum mechanics simulators and their research applications, but I feel they are largely used to derive or very more succinct theories.

What problems do people use computational quantum mechanics for?

  • $\begingroup$ What scale are you interested in? Single components or complete circuits? One of my professors often brings up tunneling junctions. $\endgroup$
    – Michael
    Commented Feb 15, 2013 at 4:00

1 Answer 1


Computational quantum chemistry is one. Researchers in pharmaceutics use computational quantum chemistry programs to model the interactions of small molecules (drugs or fragments of drugs) with proteins/DNA and predict whether or not the designed drug may or may not be effective for its purpose. They can do that before having to spend time and money synthesizing and testing dozens of drugs which may not have a chance to work at all.

A rather brief but nice explanation of how of computational quantum chemistry is applied in practice may be found in this website http://www.ccl.net/cca/documents/dyoung/topics-orig/contents.html.

--EDIT-- (I didn't expected this to become an accepted answer, just a contribution. Since having just one industrial application for computational quantum mechanics looks a bit sad, I'll add some others from what I know.)

The area I am working in is computational quantum chemistry so I know some more applications related to this. Computational quantum chemistry has become so widely used that developing software for it has become and industry by itself; examples are Schrodinger Inc. and Gaussian Inc. (just Google it). It is not only used in pharmaceutics, but also in the general chemistry industry. I know of big chemical companies that use similar simulations to the ones used in pharmaceutics, but for studying and developing catalysts rather than drugs.

Computational quantum mechanics methods for periodic systems are also widely used in material science. Density Funtional Theory methods are among the most popular. In the chemical industry, this is also used for the study and development of catalysts (catalysts can also be extended systems) as well as materials which can adsorb toxic or greenhouse gases such as CO or CO$_2$.

Closely related to computational quantum chemistry (or at least, the equations to solve and methods are similar) would be computational nuclear physics. I do not know to what extent do these methods are used in the nuclear energy industry, but I know the US Department of Energy funds this kind of research so I guess it must have some applications, although I am not qualified to develop more on this. On those lines, DoE also funds computational chemistry projects which can help develop alternative fuels.

Unfortunately, I am not aware of the kind of applications in electronics that you are interested in. However, I consider myself an ignorant in this area and it is quite possible that there may be a few applications out there.

  • $\begingroup$ Sounds like there aren't many. $\endgroup$
    – Mikhail
    Commented Feb 22, 2013 at 0:35
  • $\begingroup$ @Mikhail Well, I intended my answer to be only a contribution and expected people would come up with many and compile them. Anyway, I edited my answer so that now it has some more applications I know of. $\endgroup$
    – Goku
    Commented Feb 22, 2013 at 4:12
  • $\begingroup$ @Goku DOE funds computational nuclear physics but it's not primarily for industrial purpose. I believe there are some industrial applications related to simulations of brittleness for pipes and such in nuclear reactors, but not a whole lot. The bulk of DOE funding goes towards basic research or defence. In addition to DFT, there are semi-classical methods in large molecules that also require massive computational quantum chemistry efforts, along with bio applications to protein folding. $\endgroup$ Commented Jan 26, 2017 at 23:00
  • $\begingroup$ $+1$. Fine.{}{}{}{} $\endgroup$ Commented Apr 19, 2021 at 19:08

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