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Original Articles

A Procedure for Molecular Electronic State Calculation in Inhomogeneous Materials

Pages 887-893 | Received 01 Jan 2004, Accepted 07 Jul 2004, Published online: 17 Jul 2006

References

References

  • Doi , M . 2002 . Material modeling platform . J. Comput. Appl. Math. , 149 : 13
  • Aizawa , T , Prawoto , Y and Tsumori , F . 2002 . Coupled, macro-micro modeling for hot deformation and sintering . J. Comput. Appl. Math. , 149 : 307
  • Terada , K and Kikuchi , N . 2001 . A class of general algorithms for multi-scale analyses of heterogeneous media . Comput. Meth. Appl. Mech. Eng. , 190 : 5427
  • Ogata , S , Shimojo , F , Kalia , RK , Nakano , A and Vashishta , P . 2002 . Hibrid quantum mechanical/molecular dynamics simulation on parallel computers: density functional theory on real-space multigrids . Comput. Phys. Commun. , 149 : 30
  • Nieminen RM 2002 From atomistic simulation towards multiscale modeling of materials J. Phys. (Condensed matter) 14 2859
  • Hyodo , S . 2002 . Meso-scale fusion: a method for molecular electronic state calculation in inhomogeneous materials . J. Comput. Appl. Math. , 149 : 101
  • Hohenberg , P and Kohn , W . 1964 . Inhomogeneous electron gas . Phys. Rev. , 136 : B864
  • Kohn , W and Sham , LJ . 1965 . Self-consistent equations including exchange and correlation effects . Phys. Rev. , 140 : A1133
  • Hoogerbrugge , PJ and Koelman , JMVA . 1992 . Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics . Europhys. Lett. , 19 : 155
  • Koelman , JMVA and Hoogerbrugge , PJ . 1993 . Dynamic simulations of hard-sphere suspensions under steady shear . Europhys. Lett. , 21 : 363
  • Groot , RD and Warren , PB . 1997 . Dissipative particle dynamics: bridging the gap between atomistic and mesoscopic simulation . J. Chem. Phys. , 107 : 4423
  • Chen , L-Q . 2002 . Phase-field models for microstructure evolution . Annu. Rev. Mater. Res. , 32 : 113
  • Yamamoto , S and Hyodo , S . 2003 . A computer simulation study of the mesoscopic structure of the polyelectrolyte membrane Nafion . Polym. J. , 35 : 519
  • Chen , L-Q and Yang , W . 1994 . Computer simulation of the domain dynamics of a quenched system with a large number of nonconserved order parameters: the grain-growth kinetics . Phys. Rev. B , 50 : 15752
  • Toth-Katona , T , Borzsonyi , T , Varadi , Z , Szabon , J , Buka , A , Gonzalez-Cinca , R , Ramirez-Piscina , L , Casademunt , J and Hernandez-Machado , A . 1996 . Pattern formation during mesophase growth in a homologous series . Phys. Rev. E , 54 : 1574
  • Yamakawa , S and Hyodo , S . 2003 . Electronic state calculation of hydrogen in metal clusters based on Gaussian–FEM mixed basis function . J. Alloys Comp. , 356–357 : 231
  • Krishnan , R , Binkley , JS , Seeger , R and Pople , JA . 1980 . Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions . J. Chem. Phys. , 72 : 650
  • Yamakawa , S and Hyodo , S . 2003 . Electronic state calculation for hydrogen atom under inhomogeneous field . R & D Rev. Toyota CRDL , 38 : 26
  • Yamamoto , S . 2003 . Hierarchical procedure bridging the gap between mesoscopic and atomistic simulations for materials design . R & D Rev. Toyota CRDL , 38 : 10
  • Yamamoto S Jinnouchi R Yamakawa S Hyodo S “Atomistic simulation based on the mesoscopic structure of a polyelectrolyte membrane for fuel cells” (submitted)
  • Yamamoto S Hyodo S (in preparation)

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