Matches in SemOpenAlex for { <https://semopenalex.org/work/W2962912331> ?p ?o ?g. }
- W2962912331 abstract "A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to exchange-correlation functionals of the meta-generalized gradient approximation (MGGA) can lead to important changes in the results for molecular properties. For the present work, the deorbitalization of MGGA functionals is further investigated by considering various properties of solids. It is shown that depending on the MGGA, common orbital-free approximations to the kinetic-energy density can be sufficiently accurate for the lattice constant, bulk modulus, and cohesive energy. For the bandgap, calculated with the modified Becke-Johnson MGGA potential, the deorbitalization has a larger impact on the results." @default.
- W2962912331 created "2019-07-30" @default.
- W2962912331 creator A5009756210 @default.
- W2962912331 creator A5017964919 @default.
- W2962912331 creator A5047162823 @default.
- W2962912331 creator A5051841138 @default.
- W2962912331 creator A5082762917 @default.
- W2962912331 date "2018-10-08" @default.
- W2962912331 modified "2023-10-16" @default.
- W2962912331 title "Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids" @default.
- W2962912331 cites W1160460132 @default.
- W2962912331 cites W1489171350 @default.
- W2962912331 cites W1546989125 @default.
- W2962912331 cites W1800437104 @default.
- W2962912331 cites W1911079616 @default.
- W2962912331 cites W1964335135 @default.
- W2962912331 cites W1966633283 @default.
- W2962912331 cites W1972718992 @default.
- W2962912331 cites W1973702309 @default.
- W2962912331 cites W1976862279 @default.
- W2962912331 cites W1977863095 @default.
- W2962912331 cites W1981368803 @default.
- W2962912331 cites W1982063246 @default.
- W2962912331 cites W1983348565 @default.
- W2962912331 cites W1986577084 @default.
- W2962912331 cites W1987559113 @default.
- W2962912331 cites W1989229951 @default.
- W2962912331 cites W1989335167 @default.
- W2962912331 cites W1989954305 @default.
- W2962912331 cites W1991596341 @default.
- W2962912331 cites W1994880295 @default.
- W2962912331 cites W1996845210 @default.
- W2962912331 cites W1998015449 @default.
- W2962912331 cites W1999138140 @default.
- W2962912331 cites W2003200682 @default.
- W2962912331 cites W2003457171 @default.
- W2962912331 cites W2007016642 @default.
- W2962912331 cites W2007189945 @default.
- W2962912331 cites W2016168218 @default.
- W2962912331 cites W2017805851 @default.
- W2962912331 cites W2018276631 @default.
- W2962912331 cites W2018622673 @default.
- W2962912331 cites W2019509723 @default.
- W2962912331 cites W2019536344 @default.
- W2962912331 cites W2020362958 @default.
- W2962912331 cites W2023271753 @default.
- W2962912331 cites W2023847687 @default.
- W2962912331 cites W2026247735 @default.
- W2962912331 cites W2028054907 @default.
- W2962912331 cites W2030715590 @default.
- W2962912331 cites W2030976617 @default.
- W2962912331 cites W2032719166 @default.
- W2962912331 cites W2038533471 @default.
- W2962912331 cites W2038991519 @default.
- W2962912331 cites W2039715700 @default.
- W2962912331 cites W2042757542 @default.
- W2962912331 cites W2046336558 @default.
- W2962912331 cites W2049079467 @default.
- W2962912331 cites W2051648115 @default.
- W2962912331 cites W2054704030 @default.
- W2962912331 cites W2057020354 @default.
- W2962912331 cites W2064888391 @default.
- W2962912331 cites W2067038503 @default.
- W2962912331 cites W2068969850 @default.
- W2962912331 cites W2070017137 @default.
- W2962912331 cites W2076462975 @default.
- W2962912331 cites W2082472985 @default.
- W2962912331 cites W2083419663 @default.
- W2962912331 cites W2085093563 @default.
- W2962912331 cites W2086957099 @default.
- W2962912331 cites W2087714007 @default.
- W2962912331 cites W2093887036 @default.
- W2962912331 cites W2093914988 @default.
- W2962912331 cites W2101356519 @default.
- W2962912331 cites W2114982976 @default.
- W2962912331 cites W2118852629 @default.
- W2962912331 cites W2121431463 @default.
- W2962912331 cites W2128800481 @default.
- W2962912331 cites W2143981217 @default.
- W2962912331 cites W2146747898 @default.
- W2962912331 cites W2153909955 @default.
- W2962912331 cites W2169262306 @default.
- W2962912331 cites W2230728100 @default.
- W2962912331 cites W2238728418 @default.
- W2962912331 cites W2246523982 @default.
- W2962912331 cites W2283531705 @default.
- W2962912331 cites W2293452066 @default.
- W2962912331 cites W2294798173 @default.
- W2962912331 cites W2297246695 @default.
- W2962912331 cites W2308963249 @default.
- W2962912331 cites W2437809254 @default.
- W2962912331 cites W2498986997 @default.
- W2962912331 cites W2504248615 @default.
- W2962912331 cites W2508051355 @default.
- W2962912331 cites W2509615666 @default.
- W2962912331 cites W2558473875 @default.
- W2962912331 cites W2587405574 @default.
- W2962912331 cites W2587661679 @default.
- W2962912331 cites W2605859594 @default.
- W2962912331 cites W2625368453 @default.