Matches in SemOpenAlex for { <https://semopenalex.org/work/W2076757417> ?p ?o ?g. }
- W2076757417 endingPage "113005" @default.
- W2076757417 startingPage "113005" @default.
- W2076757417 abstract "We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular hydrogen. We develop a new method to account for finite-size errors by combining the use of twist-averaged boundary conditions with corrections obtained using the Kwee-Zhang-Krakauer (KZK) functional in density functional theory. To study band-gap closure and find the metallization pressure, we perform accurate quasi-particle many-body calculations using the $GW$ method. In the static approximation, our DMC simulations indicate a transition from the insulating Cmca-12 structure to the metallic Cmca structure at around 375 GPa. The $GW$ band gap of Cmca-12 closes at roughly the same pressure. In the dynamic DMC phase diagram, which includes the effects of zero-point energy, the Cmca-12 structure remains stable up to 430 GPa, well above the pressure at which the $GW$ band gap closes. Our results predict that the semimetallic state observed experimentally at around 360 GPa [Phys. Rev. Lett. {bf 108}, 146402 (2012)] may correspond to the Cmca-12 structure near the pressure at which the band gap closes. The dynamic DMC phase diagram indicates that the hexagonal close packed $P6_3/m$ structure, which has the largest band gap of the insulating structures considered, is stable up to 220 GPa. This is consistent with recent X-ray data taken at pressures up to 183 GPa [Phys. Rev. B {bf 82}, 060101(R) (2010)], which also reported a hexagonal close packed arrangement of hydrogen molecules." @default.
- W2076757417 created "2016-06-24" @default.
- W2076757417 creator A5038518177 @default.
- W2076757417 creator A5046021591 @default.
- W2076757417 creator A5079206771 @default.
- W2076757417 date "2013-11-01" @default.
- W2076757417 modified "2023-10-15" @default.
- W2076757417 title "Quantum Monte Carlo study of high pressure solid molecular hydrogen" @default.
- W2076757417 cites W1528576298 @default.
- W2076757417 cites W1532558975 @default.
- W2076757417 cites W1542444890 @default.
- W2076757417 cites W1548676445 @default.
- W2076757417 cites W1559069262 @default.
- W2076757417 cites W1617414103 @default.
- W2076757417 cites W1965658563 @default.
- W2076757417 cites W1967067324 @default.
- W2076757417 cites W1970512969 @default.
- W2076757417 cites W1971066335 @default.
- W2076757417 cites W1974293800 @default.
- W2076757417 cites W1974948320 @default.
- W2076757417 cites W1975284785 @default.
- W2076757417 cites W1975913807 @default.
- W2076757417 cites W1978487269 @default.
- W2076757417 cites W1981368803 @default.
- W2076757417 cites W1981386319 @default.
- W2076757417 cites W1981882862 @default.
- W2076757417 cites W1982723995 @default.
- W2076757417 cites W1982924623 @default.
- W2076757417 cites W1984911883 @default.
- W2076757417 cites W1986291453 @default.
- W2076757417 cites W1986556247 @default.
- W2076757417 cites W1987449001 @default.
- W2076757417 cites W1990891738 @default.
- W2076757417 cites W1995537754 @default.
- W2076757417 cites W1996029583 @default.
- W2076757417 cites W1996654246 @default.
- W2076757417 cites W1996765737 @default.
- W2076757417 cites W1997126380 @default.
- W2076757417 cites W2003096453 @default.
- W2076757417 cites W2005279515 @default.
- W2076757417 cites W2006510071 @default.
- W2076757417 cites W2007099958 @default.
- W2076757417 cites W2008423326 @default.
- W2076757417 cites W2011327487 @default.
- W2076757417 cites W2012166354 @default.
- W2076757417 cites W2014094922 @default.
- W2076757417 cites W2017425597 @default.
- W2076757417 cites W2018463334 @default.
- W2076757417 cites W2021039324 @default.
- W2076757417 cites W2024330948 @default.
- W2076757417 cites W2026482665 @default.
- W2076757417 cites W2026905893 @default.
- W2076757417 cites W2029950317 @default.
- W2076757417 cites W2031127728 @default.
- W2076757417 cites W2034594124 @default.
- W2076757417 cites W2036221118 @default.
- W2076757417 cites W2037743203 @default.
- W2076757417 cites W2038131256 @default.
- W2076757417 cites W2047968614 @default.
- W2076757417 cites W2049275650 @default.
- W2076757417 cites W2052121536 @default.
- W2076757417 cites W2053499780 @default.
- W2076757417 cites W2057109974 @default.
- W2076757417 cites W2061064004 @default.
- W2076757417 cites W2061108750 @default.
- W2076757417 cites W2061139410 @default.
- W2076757417 cites W2061588679 @default.
- W2076757417 cites W2061691831 @default.
- W2076757417 cites W2068388007 @default.
- W2076757417 cites W2070793937 @default.
- W2076757417 cites W2072252237 @default.
- W2076757417 cites W2072808339 @default.
- W2076757417 cites W2077520232 @default.
- W2076757417 cites W2082347469 @default.
- W2076757417 cites W2088814993 @default.
- W2076757417 cites W2090097360 @default.
- W2076757417 cites W2093476123 @default.
- W2076757417 cites W2094760594 @default.
- W2076757417 cites W2095691387 @default.
- W2076757417 cites W2111849568 @default.
- W2076757417 cites W2115344965 @default.
- W2076757417 cites W2116414784 @default.
- W2076757417 cites W2120145199 @default.
- W2076757417 cites W2134028040 @default.
- W2076757417 cites W2141439858 @default.
- W2076757417 cites W2144389173 @default.
- W2076757417 cites W2167298291 @default.
- W2076757417 cites W2169554039 @default.
- W2076757417 cites W2997356488 @default.
- W2076757417 cites W3101761778 @default.
- W2076757417 cites W3102429973 @default.
- W2076757417 cites W3106221144 @default.
- W2076757417 doi "https://doi.org/10.1088/1367-2630/15/11/113005" @default.
- W2076757417 hasPublicationYear "2013" @default.
- W2076757417 type Work @default.
- W2076757417 sameAs 2076757417 @default.
- W2076757417 citedByCount "46" @default.
- W2076757417 countsByYear W20767574172014 @default.