Quantum Espresso!

Quantum Espresso I just got email from Brandon Wood about an open source project called Quantum Espresso (formerly known as PWSCF), which is a rather extensive open-source project for DFT-based electronic structure calculations. It appears to be a refactoring of some established codes (PWscf, PHONON, CP90, FPMD, Wannier) that have been developed and tested by some of the original authors of novel electronic-structure algorithms – from Car-Parrinello molecular dynamics to density-functional perturbation theory – and applied in the last twenty years by some of the leading materials modeling groups worldwide.

There are definitely some scientific niches which desperately need open source codes (plane wave DFT is one of the ones that comes to mind), so I’m very pleased to learn about this project.

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5 Responses to Quantum Espresso!

  1. I’m intrigued by your comment that some niches “desperately” need open source codes.

    In particular, I didn’t think solid-state DFT was hurting, since there are already several:
    Abinit
    PWscf
    DFT++

    I’m probably forgetting some.

    Perhaps you could post about your thoughts for other open niches. Maybe it’ll encourage some folks to open their codes?

  2. Dan Gezelter says:

    Geoff,

    As you say, there are a certainly a number of open-source plane wave codes (Dacapo is another popular one). However, Vasp is still tough to beat on acceptance, performance and general purpose utility, and it is about as closed as one can get (i.e. even the pseudo-potential library is closed source, which is a huge problem for public verifiability).

    Other areas in which it would be great to find a greater acceptance of open source (at least in Chemistry):

    • x-ray crystallography structure refinement (e.g. SHELX)
    • easy-to use volume rendering and isosurface generation (e.g. something as easy to use as Amira)
    • molecular surface generation (GRASP)
    • molecular crystal “builders” and plane cleavers (e.g. something like CrystalMaker)

    I’m sure I just haven’t yet heard about some cool open source tools that do exactly what these tools do (perhaps even Avogadro does them now), but if so, they certainly haven’t made inroads with my colleagues. Perhaps I’m most interested in how we can get a greater acceptance of open source codes in niches where there are monolithic usage of currently closed codes.

  3. I’m not sure we meet your every need yet, but Avogadro certainly does much of this now. (Well, the surface “cleaver” will hit soon.)

    I think people will accept open codes when they see a benefit. IMHO, we chemists are a pragmatic bunch, so when there’s a working commercial solution, people don’t bother looking for something better.

    Making people aware of new solutions requires “marketing”, (i.e., publications, presentations, etc.) and word-of-mouth. Both take time. Jmol spread fairly fast because people could bookmark and share the cool webpages. Desktop software is more entrenched.

  4. venkataramudu says:

    Can anyone please explain me how to install quantum espresso downloaded from http://www.quantum-espreso.org that does not contain .exe file

    Please …….

  5. penguin says:

    @venkataramudu

    ./configure
    make
    make install

    you need a build (compilation) system, like linux, cygwin or (probably won’t work) MSVisualStudio.

    good luck,

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