The exchange-correlation functional is treated using Perdew-Burke-Ernzerhof generalized gradient approximation47. The projector augmented wave (PAW) method48 is employed to model interactions between electrons and ions. The treated valence electrons are the 3p4s, 4s4p5s, and 2s2p for the Ca, Sr, ...
Computational details. We perform spin polarized first-principles density functional calculations within the LSDA (Local Spin Density Approximation)31 by using the plane wave VASP32 DFT package and the Perdew-Zunger33 parametrization of the Ceperly-Alder data34 for the exchange-correlation func- ...
Going electronic.(Pacific Stock Exchange and Archipelago merge)(Brief Article)
10.1038/srep36911 8 www.nature.com/scientificreports/ Methods All first-principles plane wave calculations were performed using the VASP code44 in the framework of density functional theory with the generalized-gradient approximation (GGA) proposed by Perdew-Burke-Ernzerhof (PBE) exchange-correlation fu...
& Wang, Y. Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys. Rev. B 54, 16533–16539 (1996). 43. Kokalj, A. XCrySDen—a new program for displaying crystalline structures and electron densities. J. Mol. Graph. and Model. 17, 176–179 (...
PRINT PDF EMAIL ADLINK Technology Announces Latest ETX® Module with Dual-core 32nm Process Intel® Atom™ Processor and NM10 Express Chipset The ETX-CV delivers higher performance and lower power consumption to o...
10.1038/srep36911 8 www.nature.com/scientificreports/ Methods All first-principles plane wave calculations were performed using the VASP code44 in the framework of density functional theory with the generalized-gradient approximation (GGA) proposed by Perdew-Burke-Ernzerhof (PBE) exchange-correlation fu...
For of theoretical example, high predicted and eTxcpweriitmh e1n9t0al Kobinserthvaetisounlf5u–7r. The latter is still limited by many practical and technological factors, which requires the development of safe and efficient hydrogen storage technology. Hydrogen can also react with transition ...