Concepedia

Computational evaluation of novel XCuH3 (X = Li, Na and K) perovskite-type hydrides for hydrogen storage applications using LDA and GGA approach

Muhammad Mubashir, Mubashar Ali, Zunaira Bibi, Usama Afzal, Munirah D. Albaqami, Saikh Mohammad, Muhammad Muzamil

Journal of Molecular Graphics and Modelling · 2024 · 27 citations · 66 references

DOI

Concepts

References

66

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

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

, , +17

Efficient pseudopotentials for plane-wave calculations

N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 16.1K citations

, , +14

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1997 · 14.4K citations · Full text

, , +3

Norm-Conserving Pseudopotentials

D. R. Hamann, M. Schlüter, Chun-Yueh Chiang · Physical Review Letters · 1979 · 4.4K citations

, , +13

Relaxation of Crystals with the Quasi-Newton Method

Bernd Pfrommer, Michel Côté, Steven G. Louie et al. · Journal of Computational Physics · 1997 · 3K citations

, , +10