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add potential file that parameterized against with DMC reference data

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oywg11
2023-05-21 10:29:24 +08:00
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potentials/COH.DMC.ILP Executable file
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# DATE: 2023-05-18 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127, 8704 (2023).
# Interlayer Potential (ILP) for water/graphene heterojunctions
# The parameters below are fitted against the DMC reference data that rescaled from PBE+MBD-NL.
#
# ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************
# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut
# For graphene and hydrocarbons
C C 3.205843 7.511126 1.235334 1.528338E-5 37.530428 15.499947 0.7954443 3.681440 25.714535E3 1.0 2.0
H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2
C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5
H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5
# For water-graphene
C Ow 4.03686677 15.09817069 1.00000323 1.03838111 0.16372013 9.00010553 1.12057182 2.96484087 21887.14173222 1.0 2.0
C Hw 3.08246994 6.412090180 1.00000265 2.89390420 -1.85748759 9.00009101 1.04574423 2.21642099 4652.78021666 1.0 2.0
Ow C 4.03686677 15.09817069 1.00000323 1.03838111 0.16372013 9.00010553 1.12057182 2.96484087 21887.14173222 1.0 1.2
Hw C 3.08246994 6.412090180 1.00000265 2.89390420 -1.85748759 9.00009101 1.04574423 2.21642099 4652.78021666 1.0 1.2
# # The ILPs for other systems are set to zero
H Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2
H Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2
Ow H 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2
Hw H 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2
Ow Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2
Hw Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2
Ow Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2
Hw Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000 1.0 1.2