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小木虫论坛-学术科研互动平台 » 计算模拟区 » 分子模拟 » ME/Gulp » 【求助】ME中有几种嵌入势（最好给个列表），有几种积分类型
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lixiaona158

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[交流] 【求助】ME中有几种嵌入势（最好给个列表），有几种积分类型

ME中有几种嵌入势（最好给个列表），有几种积分类型?

[ Last edited by lei0736 on 2009-11-13 at 15:35 ]
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thinkllh

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小木虫(金币+0.5):给个红包，谢谢回帖交流
楼上很详细，受教了，谢谢。
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fantouwen

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gwdavid(金币+1,VIP+0):谢谢！ 6-23 22:06
lixiaona158(金币+1,VIP+0):thanks 6-29 23:10
有F-S势，T-B势，EAM势三种
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大家一起学才好。
3楼2009-06-23 20:09:40
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lxmn

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势函数

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lei0736(金币+4,VIP+0):谢谢 6-29 18:15
lixiaona158(金币+9,VIP+0):真全面 谢谢 6-29 23:10
Inorganic




2Body:

BornMayerHuggins_Type:

CeGdO → BMH
  [1] H.Inaba, R.Sagawa, H.Hayashi and K.Kawamura, Solid State Ionics, 122, 95, (1999)

CMAS94 → CMAS94
  [1] M.Matsui, Phys Chem Minerals, 23, 345, (1996)

KCl → KCl
  [1] F.G.Fumi and M.P.Tosi, J.Phys Chem Solids, 25, 31-43, (1964)
  [2] M.P.Tosi and F.G.Fumi, J.Phys Chem Solids, 25, 45-52, (1964)

UO2 → UO2
  [1]"Structural and dynamic properties of UO2 at high temperatures" J R Walker, C R A Catlow, J. Phys. C: Solid State Phys., 14(1981) L979-L983,

ZnO → Bmh
  [1] W.Wunderlich, Phys. Stat. Sol. , 170, 99, (1998)

Erkoc_Type:

Erkoc1 → erkoc1
  [1] Annual Reviews of Computational Physics(World Scientific Pub Co Inc) p45
  [2] Phys. Rev. A 59, 3690 (1999)

Johnson_Type:

Johnson → Johnson
  [1] R.A.Johnson, Phys.Rev ., 134, A1329, (1964)
  [2] R.A.Johnson, Phys.Rev ., 145(2), 423, (1966)
  [3] R.A.Johnson,G.J.Dienes and A.G.Danask,Acta Met., 134, A1215, (1964)
  [4] B.Rodmacq, F.Lancon, A.Chamberod, M.Maret, Mater.Sci.Eng., 97, 157, (1988)

Kawamura_Type:

CIM → CIM
  [1] Hirao, Kawamura, Pasokon ni yoru sairyou sekkei, Shokabo (1994)

LaLiTiO → PIMa、PIMb
  [1] T.Katsumata, Y.Inaguma, M.Itoh and K.Kawamura, J.of the Ceramic Society of Japan, 107, 615, (1999)

PIM → PIMa, PIMb
  [1] Hirao, Kawamura, Pasokon ni yoru sairyou sekkei, Shokabo (1994)

LennardJones_Type:

Argon → LJ
  [1] N.Bernardes, Phys. Rev.,112, 1534, (1958)

Erkoc1 → erkoc1
  [1] Annual Reviews of Computational Physics(World Scientific Pub Co Inc) p45
  [2] Phys. Rev. A 59, 3690 (1999)

HaliciogluPound → lj
  [1] Annual Reviews of Computational Physics (World Scientific Pub Co Inc) p10

RareGas → Lj
  [1] Computer Simulation of Liquids, M.P.Allen, D.J.Tildesley (Oxford Science Publications)

ModifiedBMH_Type:

ZnOSiNa → ModBMH
  [1] A.B.Rosenthal and S.H.Garofalini, J.Am.Ceram.Soc. , B70  [11], 821, (1987)

Morse_Type:

FlahiveGraham → morse
  [1] Annual Reviews of Computational Physics(World Scientific Pub Co Inc) p11

GoddardSiO2 → Morse
  [1] E.Demiralp, T.Cagin and W.A.Goddard III, Phys. Rev. Lett. 82(8), 1708(1999)

Morse → Morse
  [1] F.Milstein, J.Appl.Phys , 44(9), 3825, (1973)

TRCP → morse
  [1] A.Takada, P.Richet, C.R.A.Catlow and G.D.Price, J.Non-Cryst.Solids 345&346, p224-229 (2004)


3BODY

Justo_Type:

Justo → justo
  [1] J.F.Justo, M.Z.Bazant, E.Kaxiras, V.V.Bulatov and S.Yip, Phys Rev., B 58, 2539, (1998)
  [2] M.Z.Bazant, E.Kaxiras and J.F.Justo, Phys. Rev., B 56, 8542, (1997)

Marks_Type:

Marks → marks
  [1] N.A.Marks, Phys Rev., B 63, 035401, (2000)

StillingerWeber_Type:

SW → sw2,sw3
  [1] F.H.Stillimger and T.A.Weber, Phys Rev., B 31, 5262, (1985)
  [2] Z.Jian, Phys. Rev., B 41, 12915, (1990)

Tersoff_Type:

InGaAsSi → Tersoff
  [1] C.C.Matthai and G.A.Moran, Appl. Surface. Sci., 123, 653, (1998)
  [2] M.Sayed et al, Nucl. Inst. and Meth. in Phys. Res., B102, 218, (1995)

SiN → Tersoff
  [1] P.M.Kroll, PhD thesis, Technishe Hochschule Darmstadt (1996)

Tersoff → Tersoff
  [1] J.Tersoff, Phys. Rev. Lett., 56, 632, (1986)
  [2] T.Ohira, O.Ukai, M.Noda, Y.Takeuchi, M.Murata and H.Yoshida, MRS Symp. Proc., 408, 445-450, (1996)
  [3] J.Tersoff, Phys. Rev., B 39(8), 5566, (1989)
  [4] Roger Smith, Nuclear Instruments and Methods in Physics Research, B67, 335, (1992)

Tersoff89 → KH → KH_AIN → tersoff89
  [1] J.W.Kang and H.J.Hwang, Comp. Mater. Sci. 31, 237 (2004)

Tersoff89 → KH → KH_BN → tersoff89
  [1] J.W.Kang and H.J.Hwang, Comp. Mater. Sci. 31, 237 (2004)

Tersoff89 → KH → KH_GaN → tersoff89
  [1] J.W.Kang and H.J.Hwang, Comp. Mater. Sci. 31, 237 (2004)

Tersoff89 → PMC → PMC_AlAs → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → PMC → PMC_AlN → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → PMC → PMC_AlP → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → PMC → PMC_AlSb → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → PMC → PMC_GaAs → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → PMC → PMC_GaN → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → PMC → PMC_GaP → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → PMC → PMC_GaSb → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → PMC → PMC_InAs → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → PMC → PMC_InN → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → PMC → PMC_InP → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → PMC → PMC_InSb → tersoff89
  [1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff89 → SAC → SAC_CuBr → tersoff89
  [1] W.Sekkal, H.Aourag and M.Certier, J.Phys.Chem Solids 59, 1293 (1998)
  [2] J.Tersoff, Phys. Rev. B39, 5566 (1989)

Tersoff89 → SAC → SAC_CuCl → tersoff89
  [1] W.Sekkal, H.Aourag and M.Certier, J.Phys.Chem Solids 59, 1293 (1998)
  [2] J.Tersoff, Phys. Rev. B39, 5566 (1989)

Tersoff89 → SLZAC → Tersoff89
  [1] W.Sekkal, A.Laref, A.Zaoui, H.Aourag and M.Certier, Solid State Commun, 112, 49 (1999)

Tersoff89 → Tersoff89 → tersoff89
  [1] J.Tersoff, Phys. Rev., B 38(14), 9902, (1988)
  [2] J.Tersoff, Phys. Rev. B39, 5566, (1989)

Tersoff_vq → Tersoff_vq,varq, varqctrl
  [1] A.K.Rappe and A.Goddard III, J. Phys. Chem. 95, 3358 (1991)
  [2] F.H.Streitz and J.W.Mintmire, Phys. Rev. B50, 11996 (1994)
  [3] J. Tersoff, Phys. Rev. Lett. 56, 632 (1986)
  [4] J. Tersoff, Phys. Rev. B 39(8), 5566 (1989)
  [5] T. Kumagai, S. Izumi. S. Hara, S. Sakai,  International Conference on Computational  Methods (ICCM 2004), Singapore, 2004, Conference Digest pp. 75.


嵌入式势函数（EAM）：

Ackland Type:

Ackland → Ackland2、AcklandM

FinnisSinclair_Type:

FS → FS、FSM

GeneralizedEAM_Type:

GEAM → geam2、geamm

GEAM04 → geam2、geamm

GrujicicZhou_Type:

GZ_Cr → gz2、gzm

GZ_Fe → gz2、gzm

GZ_FeCr → gz2、gzm

GZ_FeNi → gz2、gzm

GZ_FeNiCr → gz2、gzm

GZ_Ni → gz2、gzm

GZ_NiCr → gz2、gzm

LongRangeFinnisSinclair_Type:

LRFS → LRFS2、LRFSM

ModifiedEAM_Type:

MEAM_1 → MEAM2、MEAMM

MEAM_1_1 → MEAM2、MEAMM

Oh_johnson_Type:

OJTiNi → TiNi2body、TiNimanybody

RosatoGuillopelegrand_Type:

RGL → RGL2、RGLM

RGLNiZr → RGL2、RGLM

TightBinding_Type:

TB → TB2、TBM

VoterChen_Type:

VoterChen → vc2、vcm

VoterChen_SF → vc2、vcm

Yang_johnson_Type:

YJ → yj2、yjm



Organic



MM2:

MM2_sample → bondAngle, bondStretch, MM2vdw, stretchBend, torsion

AMBER:

Cornell95_parm94 → angle, bond, improper, lj, torsion

GAFF → angle, bond, impropertorsion, lj, torsion

Param96 → angle, bond, impropertorsion, lj, torsion

Param98 → angle, bond, impropertorsion, lj, torsion

Param99 → angle, bond, impropertorsion, lj, torsion

CC:

CC → CC_A

CC → CC_R

Dreiding:

Dreiding → angle, bond, Lennard-Jones, out-of-plane, torsion

Exp6Dreiding → angle, bond, Born-Mayer-Huggins, out-of-plane, torsion

LJDreiding → angle, bond, Lennard-Jones, torsion

Old → Dreiding → angle, bond, Lennard-Jones, out-of-plane, torsion

KKY:

KKY → KKY2a, KKY2b, KKY3

KleinMcDonald:

KleinMcDonaldHFJ → kmhfj

ME3Organic:

ME3Organic → angle, bond, LjonlyUFF, out-of-plane, torsion

Old → ME3Organic → angle, bond, LjonlyUFF, out-of-plane, torsion

MOMEC:

MOMEC → angle, BMH, bond, out-of-plane, torsion

OPLS:

OPLS → Lj

Organic:

Old → ORGANIC → angle, bond, Lj, out-of-plane, torsion

ORGANIC → angle, bond, Lj, out-of-plane, torsion

SPC:

SPCE → Lj

TIP:

TIP3P → Lj_TIP3Pwater

TIP4P → Lj_TIP4Pwater

TIP5P → Lj_TIP5Pwater

NAVI:

Metal(GEAM) → geam2, geamm

Molecule(ME3Organic) → angle, bond, LjonlyUFF, out-of-plane, torsion

Oxide(CIM) → CIM



Others



CFF:

CFF_1_1 → CFF

UFF:

UFF → LJonlyUFF
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