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      Band-to-band transitions, selection rules, effective mass, and excitonic contributions in monoclinic \(\beta \text{−}{\mathrm{Ga}}_{2}{\mathrm{O}}_{3}\)

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          Generalized Gradient Approximation Made Simple

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            Special points for Brillouin-zone integrations

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              Is Open Access

              Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

              Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
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                Author and article information

                Journal
                PRBMDO
                Physical Review B
                Phys. Rev. B
                American Physical Society (APS)
                2469-9950
                2469-9969
                December 2017
                December 29 2017
                : 96
                : 24
                10.1103/PhysRevB.96.245205
                © 2017

                https://link.aps.org/licenses/aps-default-license

                https://link.aps.org/licenses/aps-default-accepted-manuscript-license

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