메뉴 건너뛰기




Volumn 110, Issue 6, 2013, Pages

Nuclear quantum effects and nonlocal exchange-correlation functionals applied to liquid hydrogen at high pressure

Author keywords

[No Author keywords available]

Indexed keywords

BOND STABILITY; DISPERSION INTERACTION; DISSOCIATION PROCESS; EXCHANGE-CORRELATION DENSITY; EXCHANGE-CORRELATION FUNCTIONALS; FIRST-ORDER; HIGH PRESSURE; HUGONIOT CURVE; LIQUID HYDROGENS; LIQUID-LIQUID TRANSITION; LOW TEMPERATURES; MOLECULAR DISSOCIATION; NONLOCAL; NUCLEAR QUANTUM EFFECTS; SELF-INTERACTION ERROR; TRANSITION PRESSURE;

EID: 84873416945     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.110.065702     Document Type: Article
Times cited : (198)

References (54)
  • 1
    • 33744975014 scopus 로고    scopus 로고
    • Dynamic compression of materials: Metallization of fluid hydrogen at high pressures
    • DOI 10.1088/0034-4885/69/5/R05, PII S0034488506367553, R05
    • W. J. Nellis, Rep. Prog. Phys. 69, 1479 (2006). RPPHAG 0034-4885 10.1088/0034-4885/69/5/R05 (Pubitemid 43862451)
    • (2006) Reports on Progress in Physics , vol.69 , Issue.5 , pp. 1479-1580
    • Nellis, W.J.1
  • 2
    • 42249108387 scopus 로고    scopus 로고
    • Melting line of hydrogen at high pressures
    • DOI 10.1103/PhysRevLett.100.155701
    • S. Deemyad and I. F. Silvera, Phys. Rev. Lett. 100, 155701 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.155701 (Pubitemid 351549492)
    • (2008) Physical Review Letters , vol.100 , Issue.15 , pp. 155701
    • Deemyad, S.1    Silvera, I.F.2
  • 3
    • 65449166494 scopus 로고    scopus 로고
    • JTPLA2 0021-3640 10.1134/S0021364009040031
    • M. Eremets and I. Trojan, JETP Lett. 89, 174 (2009). JTPLA2 0021-3640 10.1134/S0021364009040031
    • (2009) JETP Lett. , vol.89 , pp. 174
    • Eremets, M.1    Trojan, I.2
  • 5
    • 81955167333 scopus 로고    scopus 로고
    • NMAACR 1476-1122 10.1038/nmat3175
    • M. I. Eremets and I. A. Troyan, Nat. Mater. 10, 927 (2011). NMAACR 1476-1122 10.1038/nmat3175
    • (2011) Nat. Mater. , vol.10 , pp. 927
    • Eremets, M.I.1    Troyan, I.A.2
  • 7
    • 84859609461 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.108.146402
    • C.-S. Zha, Z. Liu, and R. J. Hemley, Phys. Rev. Lett. 108, 146402 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.146402
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 146402
    • Zha, C.-S.1    Liu, Z.2    Hemley, R.J.3
  • 14
    • 72649105562 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.103.225501
    • M. D. Knudson and M. P. Desjarlais, Phys. Rev. Lett. 103, 225501 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.103.225501
    • (2009) Phys. Rev. Lett. , vol.103 , pp. 225501
    • Knudson, M.D.1    Desjarlais, M.P.2
  • 17
    • 0034726239 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.85.1890
    • B. Militzer and D. M. Ceperley, Phys. Rev. Lett. 85, 1890 (2000). PRLTAO 0031-9007 10.1103/PhysRevLett.85.1890
    • (2000) Phys. Rev. Lett. , vol.85 , pp. 1890
    • Militzer, B.1    Ceperley, D.M.2
  • 18
    • 0141616533 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.68.064204
    • M. P. Desjarlais, Phys. Rev. B 68, 064204 (2003). PRBMDO 0163-1829 10.1103/PhysRevB.68.064204
    • (2003) Phys. Rev. B , vol.68 , pp. 064204
    • Desjarlais, M.P.1
  • 19
    • 6044240836 scopus 로고    scopus 로고
    • A quantum fluid of metallic hydrogen suggested by first-principles calculations
    • DOI 10.1038/nature02968
    • S. A. Bonev, E. Schwegler, T. Ogitsu, and G. Galli, Nature (London) 431, 669 (2004). NATUAS 0028-0836 10.1038/nature02968 (Pubitemid 39382609)
    • (2004) Nature , vol.431 , Issue.7009 , pp. 669-672
    • Bonev, S.A.1    Schwegler, E.2    Ogitsu, T.3    Galli, G.4
  • 20
    • 33845346803 scopus 로고    scopus 로고
    • Quantum Monte Carlo simulation of the high-pressure molecular-atomic crossover in fluid hydrogen
    • DOI 10.1103/PhysRevLett.97.235702
    • K. T. Delaney, C. Pierleoni, and D. M. Ceperley, Phys. Rev. Lett. 97, 235702 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.235702 (Pubitemid 44879217)
    • (2006) Physical Review Letters , vol.97 , Issue.23 , pp. 235702
    • Delaney, K.T.1    Pierleoni, C.2    Ceperley, D.M.3
  • 23
    • 78649742936 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.82.195107
    • W. Lorenzen, B. Holst, and R. Redmer, Phys. Rev. B 82, 195107 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.195107
    • (2010) Phys. Rev. B , vol.82 , pp. 195107
    • Lorenzen, W.1    Holst, B.2    Redmer, R.3
  • 24
    • 0041440809 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.84.6070
    • M. Stadele and R. M. Martin, Phys. Rev. Lett. 84, 6070 (2000). PRLTAO 0031-9007 10.1103/PhysRevLett.84.6070
    • (2000) Phys. Rev. Lett. , vol.84 , pp. 6070
    • Stadele, M.1    Martin, R.M.2
  • 25
    • 0031702731 scopus 로고    scopus 로고
    • JLTPAC 0022-2291 10.1023/A:1022566818119
    • S. Biermann, D. Hohl, and D. Marx, J. Low Temp. Phys. 110, 97 (1998). JLTPAC 0022-2291 10.1023/A:1022566818119
    • (1998) J. Low Temp. Phys. , vol.110 , pp. 97
    • Biermann, S.1    Hohl, D.2    Marx, D.3
  • 26
    • 0032475594 scopus 로고    scopus 로고
    • SSCOA4 0038-1098 10.1016/S0038-1098(98)00388-3
    • S. Biermann, D. Hohl, and D. Marx, Solid State Commun. 108, 337 (1998). SSCOA4 0038-1098 10.1016/S0038-1098(98)00388-3
    • (1998) Solid State Commun. , vol.108 , pp. 337
    • Biermann, S.1    Hohl, D.2    Marx, D.3
  • 27
    • 0034673704 scopus 로고    scopus 로고
    • Quantum distribution of protons in solid molecular hydrogen at megabar pressures
    • DOI 10.1038/35005027
    • H. Kitamura, S. Tsuneyuki, T. Ogitsu, and T. Miyake, Nature (London) 404, 259 (2000). NATUAS 0028-0836 10.1038/35005027 (Pubitemid 30163536)
    • (2000) Nature , vol.404 , Issue.6775 , pp. 259-262
    • Kitamura, H.1    Tsuneyuki, S.2    Ogitsu, T.3    Miyake, T.4
  • 28
  • 30
    • 77249137820 scopus 로고    scopus 로고
    • PLEEE8 1539-3755 10.1103/PhysRevE.81.021202
    • M. A. Morales, C. Pierleoni, and D. M. Ceperley, Phys. Rev. E 81, 021202 (2010). PLEEE8 1539-3755 10.1103/PhysRevE.81.021202
    • (2010) Phys. Rev. e , vol.81 , pp. 021202
    • Morales, M.A.1    Pierleoni, C.2    Ceperley, D.M.3
  • 31
    • 84873478525 scopus 로고    scopus 로고
    • See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.110.065702 for additional simulation details. These include: a comparison of classical simulations with HSE and vdW-DF2 DFs, several tables containing thermodynamic properties of hydrogen obtained with both PIMD and BOMD simulations with the various DFs, and a brief discussion of the melting line of the molecular solid predicted by PIMD simulations with PBE.
  • 36
    • 69449093005 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.103.096102
    • G. Roman-Perez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.103.096102
    • (2009) Phys. Rev. Lett. , vol.103 , pp. 096102
    • Roman-Perez, G.1    Soler, J.M.2
  • 38
    • 12844286241 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.47.558
    • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); PRBMDO 0163-1829 10.1103/PhysRevB.47.558
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 39
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
    • G. Kresse and J. Hafner, Comput. Mater. Sci. 6, 15 (1996). CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
    • (1996) Computational Materials Science , vol.6 , Issue.1 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 40
    • 70349568754 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
    • P. Giannozzi, J. Phys. Condens. Matter 21, 395502 (2009); JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
    • (2009) J. Phys. Condens. Matter , vol.21 , pp. 395502
    • Giannozzi, P.1
  • 41
    • 84873469072 scopus 로고    scopus 로고
    • http://www.quantum-espresso.org.
  • 42
    • 33645426115 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
    • N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.L.2
  • 43
    • 0011236321 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 44
    • 11944260941 scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.67.279
    • D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995). RMPHAT 0034-6861 10.1103/RevModPhys.67.279
    • (1995) Rev. Mod. Phys. , vol.67 , pp. 279
    • Ceperley, D.M.1
  • 47
    • 12344271673 scopus 로고
    • JUPSAU 0031-9015 10.1143/JPSJ.12.570
    • R. Kubo, J. Phys. Soc. Jpn. 12, 570 (1957). JUPSAU 0031-9015 10.1143/JPSJ.12.570
    • (1957) J. Phys. Soc. Jpn. , vol.12 , pp. 570
    • Kubo, R.1
  • 49
    • 84873421270 scopus 로고    scopus 로고
    • Sandia National Laboratories Report No. SAND2003-3613
    • G. I. Kerley, Sandia National Laboratories Report No. SAND2003-3613, 2003.
    • (2003)
    • Kerley, G.I.1
  • 50
  • 53
    • 0032546413 scopus 로고    scopus 로고
    • Tunnelling and zero-point motion in high-pressure ice
    • DOI 10.1038/32609
    • M. Benoit, D. Marx, and M. Parrinello, Nature (London) 392, 258 (1998). NATUAS 0028-0836 10.1038/32609 (Pubitemid 28155093)
    • (1998) Nature , vol.392 , Issue.6673 , pp. 258-261
    • Benolt, M.1    Marx, D.2    Parrinello, M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.