README
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2 Qbox First-Principles Molecular Dynamics
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5 Qbox is a C++/MPI/OpenMP implementation of First-Principles Molecular Dynamics.
6 It implements electronic structure calculations within the framework
7 of Density Functional Theory, using a plane-wave basis set and
8 norm-conserving pseudopotentials.
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10 For documentation, examples and installation instructions
11 see http://qboxcode.org
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13 Qbox is developed in the Gygi group at the University of California Davis.
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15 Qbox is distributed under the terms of the GNU General Public License
16 as published by the Free Software Foundation, either version 2 of
17 the License, or (at your option) any later version.
18 See the file COPYING in the root directory of this distribution
19 or <http://www.gnu.org/licenses/>.
20
21 Qbox was written by Francois Gygi.
22 Ivan Duchemin developed the Hartree-Fock exchange implementation and the
23 client-server interface.
24 Jun Wu developed the implementation of van der Waals density functionals.
25 Quan (Andy) Wan implemented the FFTW3 interface.
26 William Dawson contributed to the implementation of Hartree-Fock exchange.
27 Martin Schlipf implemented Optimized Norm-Conserving Vanderbilt potentials.
28 Martin Schlipf implemented the HSE hybrid density functional
29 Quan (Andy) Wan implemented the electric field.
30 Ma He contributed to the implementation of the response functionality.
31 Michael LaCount implemented the SCAN meta-GGA density functional.
32 Jiawei Zhan contributed a fix of the RSH functional.
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