IMPORTANT: the MPI library used to compile the code should be the same used to build HDF5 in order to avoid any (potentially silent) issues, e.g. MPI unable to detect the total number of ranks The ...

In mathematics, a surface integral is a generalization of multiple integrals to integration over surfaces. It can be thought of as the double integral analog of the line integral. Given a surface, one ...

At real energies E, the derivation of the Lippmann-Schwinger integral equation from the Schrödinger equation involves various surface integrals at infinity in configuration space. Plausible ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. We introduce a method for computing quantum mechanical forces through surface ...