Loading doc/txt/pair_ilp_graphene_hbn.txt +10 −7 Original line number Diff line number Diff line Loading @@ -72,15 +72,15 @@ a screened Coulomb interaction "coul/shield"_pair_coul_shield.html. Therefore, to simulated the properties of h-BN correctly, this potential must be used in combination with the pair style "coul/shield"_pair_coul_shield.html. NOTE: Two new sets of parameters of ILP for two-dimensional hexagonal Materials are presented in "(Ouyang)"_#Ouyang. These parameters provide a good description in both short- and long-range interaction regimes. NOTE: Four new sets of parameters of ILP for 2D layered Materials with bilayer and bulk configurations are presented in "(Ouyang1)"_#Ouyang1 and "(Ouyang2)"_#Ouyang2, respectively. These parameters provide a good description in both short- and long-range interaction regimes. While the old ILP parameters published in "(Leven2)"_#Leven2 and "(Maaravi)"_#Maaravi2 are only suitable for long-range interaction regime. This feature is essential for simulations in high pressure regime (i.e., the interlayer distance is smaller than the equilibrium distance). The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang. be found in "(Ouyang1)"_#Ouyang1 and "(Ouyang2)"_#Ouyang2. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. Loading Loading @@ -155,5 +155,8 @@ units, if your simulation does not use {metal} units. :link(Kolmogorov2) [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005). :link(Ouyang) [(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018). :link(Ouyang1) [(Ouyang1)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018). :link(Ouyang2) [(Ouyang2)] W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020). doc/txt/pair_kolmogorov_crespi_full.txt +7 −4 Original line number Diff line number Diff line Loading @@ -61,7 +61,7 @@ list for calculating the normals for each atom pair. NOTE: Two new sets of parameters of KC potential for hydrocarbons, CH.KC (without the taper function) and CH_taper.KC (with the taper function) are presented in "(Ouyang)"_#Ouyang1. The energy for the KC potential are presented in "(Ouyang)"_#Ouyang3. The energy for the KC potential with the taper function goes continuously to zero at the cutoff. The parameters in both CH.KC and CH_taper.KC provide a good description in both short- and long-range interaction regimes. While the original Loading @@ -69,7 +69,7 @@ parameters (CC.KC) published in "(Kolmogorov)"_#Kolmogorov1 are only suitable for long-range interaction regime. This feature is essential for simulations in high pressure regime (i.e., the interlayer distance is smaller than the equilibrium distance). The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang1. comparison of these parameters can be found in "(Ouyang1)"_#Ouyang3" and (Ouyang2)"_#Ouyang4. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. Loading Loading @@ -134,5 +134,8 @@ units. :link(Kolmogorov1) [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) :link(Ouyang1) [(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018). :link(Ouyang3) [(Ouyang1)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018). :link(Ouyang4) [(Ouyang2)] W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020). potentials/BNCH-old.ILP +3 −3 Original line number Diff line number Diff line # Interlayer Potential for graphitic and boron nitride systems # # Interlayer Potential (ILP) for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions # The parameters below are fitted against the HSE + MBD DFT referece data from 3.1 A to 15 A. # Cite J. Chem.Theory Comput. 2016, 12, 2896-905 and J. Phys. Chem. C 2017, 121, 22826-22835. # beta alpha delta epsilon C d sR reff C6 S rcut Loading potentials/BNCH.ILP +2 −2 Original line number Diff line number Diff line # Interlayer Potential (ILP) for graphene/graphene, graphene/hBN and hBN/hBN junctions # # Interlayer Potential (ILP) for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions # The parameters below are fitted against the HSE + MBD DFT referece data from 2.5 A to 15 A. # Cite as W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Letters 18, 6009-6016 (2018). # # ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************ Loading potentials/BNC_MBD_bulk.ILP 0 → 100644 +16 −0 Original line number Diff line number Diff line # Interlayer Potential (ILP) for graphite, bulk-hBN and their heterojunctions # The parameters below are fitted against the HSE + MBD DFT referece data from 2 A to 10 A. # Cite as W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020). # # ------------------------------ Repulsion Potential --------------------++++++++++++++ Vdw Potential ++++++++++++++++************ # MBD-HSE beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut C C 3.1894274136 8.2113165501 1.2600313066 0.0106237125 38.9820878926 10.9736146687 0.7869029010 3.4578620004 25249.6185284695 1.0000 2.0 B B 3.2146562020 7.1651845022 1.7458546494 11.0735774589 15.4819142891 15.4815063183 0.8550308760 3.4423900567 49498.4383474008 1.0000 2.0 N N 3.3006476373 6.9225730132 1.4844871606 7.9907993147 46.6114968784 16.9081462104 0.7584806746 3.3265576243 14810.6448568309 1.0000 2.0 B N 3.1708595336 8.5168240743 2.8657479230 5.4561495348 2.5548134497 13.5321053144 0.8863432069 3.4553049811 24670.8164462408 1.0000 2.0 C B 3.1007371653 5.1145801996 3.8386588076 18.2345048230 1.1901887968 10.2155326647 0.7686152602 3.5030009241 39262.8518949659 1.0000 2.0 C N 3.3172548125 10.3496923621 1.3792655319 16.3162761182 19.5690538017 15.7748377566 0.5645056777 3.2659337344 19963.0795570299 1.0000 2.0 # Symmetric part B C 3.1007371653 5.1145801996 3.8386588076 18.2345048230 1.1901887968 10.2155326647 0.7686152602 3.5030009241 39262.8518949659 1.0000 2.0 N C 3.3172548125 10.3496923621 1.3792655319 16.3162761182 19.5690538017 15.7748377566 0.5645056777 3.2659337344 19963.0795570299 1.0000 2.0 N B 3.1708595336 8.5168240743 2.8657479230 5.4561495348 2.5548134497 13.5321053144 0.8863432069 3.4553049811 24670.8164462408 1.0000 2.0 Loading
doc/txt/pair_ilp_graphene_hbn.txt +10 −7 Original line number Diff line number Diff line Loading @@ -72,15 +72,15 @@ a screened Coulomb interaction "coul/shield"_pair_coul_shield.html. Therefore, to simulated the properties of h-BN correctly, this potential must be used in combination with the pair style "coul/shield"_pair_coul_shield.html. NOTE: Two new sets of parameters of ILP for two-dimensional hexagonal Materials are presented in "(Ouyang)"_#Ouyang. These parameters provide a good description in both short- and long-range interaction regimes. NOTE: Four new sets of parameters of ILP for 2D layered Materials with bilayer and bulk configurations are presented in "(Ouyang1)"_#Ouyang1 and "(Ouyang2)"_#Ouyang2, respectively. These parameters provide a good description in both short- and long-range interaction regimes. While the old ILP parameters published in "(Leven2)"_#Leven2 and "(Maaravi)"_#Maaravi2 are only suitable for long-range interaction regime. This feature is essential for simulations in high pressure regime (i.e., the interlayer distance is smaller than the equilibrium distance). The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang. be found in "(Ouyang1)"_#Ouyang1 and "(Ouyang2)"_#Ouyang2. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. Loading Loading @@ -155,5 +155,8 @@ units, if your simulation does not use {metal} units. :link(Kolmogorov2) [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005). :link(Ouyang) [(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018). :link(Ouyang1) [(Ouyang1)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018). :link(Ouyang2) [(Ouyang2)] W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020).
doc/txt/pair_kolmogorov_crespi_full.txt +7 −4 Original line number Diff line number Diff line Loading @@ -61,7 +61,7 @@ list for calculating the normals for each atom pair. NOTE: Two new sets of parameters of KC potential for hydrocarbons, CH.KC (without the taper function) and CH_taper.KC (with the taper function) are presented in "(Ouyang)"_#Ouyang1. The energy for the KC potential are presented in "(Ouyang)"_#Ouyang3. The energy for the KC potential with the taper function goes continuously to zero at the cutoff. The parameters in both CH.KC and CH_taper.KC provide a good description in both short- and long-range interaction regimes. While the original Loading @@ -69,7 +69,7 @@ parameters (CC.KC) published in "(Kolmogorov)"_#Kolmogorov1 are only suitable for long-range interaction regime. This feature is essential for simulations in high pressure regime (i.e., the interlayer distance is smaller than the equilibrium distance). The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang1. comparison of these parameters can be found in "(Ouyang1)"_#Ouyang3" and (Ouyang2)"_#Ouyang4. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. Loading Loading @@ -134,5 +134,8 @@ units. :link(Kolmogorov1) [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) :link(Ouyang1) [(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018). :link(Ouyang3) [(Ouyang1)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018). :link(Ouyang4) [(Ouyang2)] W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020).
potentials/BNCH-old.ILP +3 −3 Original line number Diff line number Diff line # Interlayer Potential for graphitic and boron nitride systems # # Interlayer Potential (ILP) for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions # The parameters below are fitted against the HSE + MBD DFT referece data from 3.1 A to 15 A. # Cite J. Chem.Theory Comput. 2016, 12, 2896-905 and J. Phys. Chem. C 2017, 121, 22826-22835. # beta alpha delta epsilon C d sR reff C6 S rcut Loading
potentials/BNCH.ILP +2 −2 Original line number Diff line number Diff line # Interlayer Potential (ILP) for graphene/graphene, graphene/hBN and hBN/hBN junctions # # Interlayer Potential (ILP) for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions # The parameters below are fitted against the HSE + MBD DFT referece data from 2.5 A to 15 A. # Cite as W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Letters 18, 6009-6016 (2018). # # ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************ Loading
potentials/BNC_MBD_bulk.ILP 0 → 100644 +16 −0 Original line number Diff line number Diff line # Interlayer Potential (ILP) for graphite, bulk-hBN and their heterojunctions # The parameters below are fitted against the HSE + MBD DFT referece data from 2 A to 10 A. # Cite as W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020). # # ------------------------------ Repulsion Potential --------------------++++++++++++++ Vdw Potential ++++++++++++++++************ # MBD-HSE beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut C C 3.1894274136 8.2113165501 1.2600313066 0.0106237125 38.9820878926 10.9736146687 0.7869029010 3.4578620004 25249.6185284695 1.0000 2.0 B B 3.2146562020 7.1651845022 1.7458546494 11.0735774589 15.4819142891 15.4815063183 0.8550308760 3.4423900567 49498.4383474008 1.0000 2.0 N N 3.3006476373 6.9225730132 1.4844871606 7.9907993147 46.6114968784 16.9081462104 0.7584806746 3.3265576243 14810.6448568309 1.0000 2.0 B N 3.1708595336 8.5168240743 2.8657479230 5.4561495348 2.5548134497 13.5321053144 0.8863432069 3.4553049811 24670.8164462408 1.0000 2.0 C B 3.1007371653 5.1145801996 3.8386588076 18.2345048230 1.1901887968 10.2155326647 0.7686152602 3.5030009241 39262.8518949659 1.0000 2.0 C N 3.3172548125 10.3496923621 1.3792655319 16.3162761182 19.5690538017 15.7748377566 0.5645056777 3.2659337344 19963.0795570299 1.0000 2.0 # Symmetric part B C 3.1007371653 5.1145801996 3.8386588076 18.2345048230 1.1901887968 10.2155326647 0.7686152602 3.5030009241 39262.8518949659 1.0000 2.0 N C 3.3172548125 10.3496923621 1.3792655319 16.3162761182 19.5690538017 15.7748377566 0.5645056777 3.2659337344 19963.0795570299 1.0000 2.0 N B 3.1708595336 8.5168240743 2.8657479230 5.4561495348 2.5548134497 13.5321053144 0.8863432069 3.4553049811 24670.8164462408 1.0000 2.0
