Lawrence Berkeley National Laboratory / LT Mg2NiH4 Structures Experimental LDA / Ab initio LDA / M. D. Rubin Abstract Ab / Renewable Energy / C2 / Fm3m / /
Currency
pence / / /
Facility
NiH4 complex / Wang National Energy Research Scientific Computing Center Ernest Orlando Lawrence Berkeley National Laboratory University of California / National Energy Research Scientific Computing Center / Building Technology / Building Research / Square Planar / /
IndustryTerm
metal / minimum energy / kinetic energy cutoff / high kinetic energy cutoff / photon energy / minimum energy configuration / cubic space / lowest energy configuration / advances algorithms / energy change / hydride systems / theoretical tool / conjugate-gradient algorithm / low-energy value / initio total-energy density functional theory / energy orders / plane-wave cutoff energy / minimum energy positions / lower energy / electrochromic applications / metal atoms / calculated minimum energy geometry / energy difference / transition metal calculations / lowest energy / space / energy differences / larger systems / energy / /
MusicGroup
Electronic / X / /
Organization
office of Building Technology / State and Community Programs / University of California / Division of Mathematical / Information / and Computational Science / National Energy Research Scientific Computing Center / office of Building Research and Standards of the US / Department of Energy / office of Science / /
Person
Crystal Structure / Ernest Orlando Lawrence Berkeley / /
LBNL[removed]OM-441 Accepted for publication in the Journal of Applied Physics. Calculation of thermodynamic, electronic, and optical properties of monoclinic Mg2NiH4