Citation: | Pei-lin Kang, Cheng Shang, Zhi-pan Liu. Recent Implementations in LASP 3.0: Global Neural Network Potential with Multiple Elements and Better Long-Range Description†[J]. Chinese Journal of Chemical Physics , 2021, 34(5): 583-590. doi: 10.1063/1674-0068/cjcp2108145 |
[1] |
A. P. Bartók and G. Csányi, Int. J. Quantum Chem. 115, 1051 (2015). doi: 10.1002/qua.24927
|
[2] |
H. Wang, L. Zhang, J. Han, and W. E, Comput. Phys. Commun. 228, 178 (2018). doi: 10.1016/j.cpc.2018.03.016
|
[3] |
K. T. Schütt, H. E. Sauceda, P. J. Kindermans, A. Tkatchenko, and K. R. Müller, J. Chem. Phys. 148, 241722 (2018). doi: 10.1063/1.5019779
|
[4] |
J. S. Smith, O. Isayev, and A. E. Roitberg, Chem. Sci. 8, 3192 (2017). doi: 10.1039/C6SC05720A
|
[5] |
A. Khorshidi and A. A. Peterson, Comput. Phys. Commun. 207, 310 (2016). doi: 10.1016/j.cpc.2016.05.010
|
[6] |
F. A. Faber, A. S. Christensen, B. Huang, and O. A. v. Lilienfeld, J. Chem. Phys. 148, 241717 (2018). doi: 10.1063/1.5020710
|
[7] |
S. D. Huang, C. Shang, P. L. Kang, X. J. Zhang, and Z. P. Liu, WIREs Comput. Mol. Sci. 9, e1415 (2019).
|
[8] |
S. D. Huang, C. Shang, X. J. Zhang, and Z. P. Liu, Chem. Sci. 8, 6327 (2017). doi: 10.1039/C7SC01459G
|
[9] |
S. Ma, C. Shang, C. M. Wang, and Z. P. Liu, Chem. Sci. 11, 10113 (2020). doi: 10.1039/D0SC03918G
|
[10] |
Y. Zhu, J. He, C. Shang, X. Miao, J. Huang, Z. Liu, H. Chen, and Y. Han, J. Am. Chem. Soc. 136, 12746 (2014). doi: 10.1021/ja506554j
|
[11] |
X. T. Li, L. Chen, C. Shang, and Z. P. Liu, J. Am. Chem. Soc. 143, 6281 (2021). doi: 10.1021/jacs.1c02471
|
[12] |
J. Behler and M. Parrinello, Phys. Rev. Lett. 98, 146401 (2007). doi: 10.1103/PhysRevLett.98.146401
|
[13] |
Y. Zhang, C. Hu, and B. Jiang, J. Phys. Chem. Lett. 10, 4962 (2019). doi: 10.1021/acs.jpclett.9b02037
|
[14] |
S. D. Huang, C. Shang, P. L. Kang, and Z. P. Liu, Chem. Sci. 9, 8644 (2018). doi: 10.1039/C8SC03427C
|
[15] |
C. Shang, S. D. Huang, and Z. P. Liu, J. Comput. Chem. 40, 1091 (2019). doi: 10.1002/jcc.25636
|
[16] |
X. Xie, K. A. Persson, and D. W. Small, J. Chem. Theory Comput. 16, 4256 (2020). doi: 10.1021/acs.jctc.0c00217
|
[17] |
T. W. Ko, J. A. Finkler, and S. Goedecker, J. Behler, Acc. Chem. Res. 54, 808 (2021). doi: 10.1021/acs.accounts.0c00689
|
[18] |
LASP Software. www.lasphub.com
|
[19] |
C. Shang, X. J. Zhang, and Z. P. Liu, Phys. Chem. Chem. Phys. 16, 17845 (2014). doi: 10.1039/C4CP01485E
|
[20] |
C. Shang and Z. P. Liu, J. Chem. Theory Comput. 9, 1838 (2013). doi: 10.1021/ct301010b
|
[21] |
C. Shang and Z. P. Liu, J. Chem. Theory Comput. 6, 1136 (2010). doi: 10.1021/ct9005147
|
[22] |
X. J. Zhang, C. Shang, and Z. P. Liu, J. Chem. Theory Comput. 9, 5745 (2013). doi: 10.1021/ct4008475
|
[23] |
D. Frenkel and B. Smit, In Understanding Molecular Simulation (Second Edition), D. Frenkel and B. Smit, Eds., San Diego: Academic Press, 139 (2002).
|
[24] |
N. Shuichi, Prog. Theor. Phys. Suppl. 103, 1 (1991). doi: 10.1143/PTPS.103.1
|
[25] |
M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980). doi: 10.1103/PhysRevLett.45.1196
|
[26] |
T. D. Kühne, M. Iannuzzi, M. D. Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borštnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. G. Holmberg, K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, and J. Hutter, J. Chem. Phys. 152, 194103 (2020). doi: 10.1063/5.0007045
|
[27] |
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys: Condens Matter. 21, 395502 (2009). doi: 10.1088/0953-8984/21/39/395502
|
[28] |
Y. Zhang, C. Hu, and B. Jiang, Phys. Chem. Chem. Phys. 23, 1815 (2021). doi: 10.1039/D0CP05089J
|
[29] |
B. N. Zope, D. D. Hibbitts, M. Neurock, and R. J. Davis, Science 330, 74 (2010). doi: 10.1126/science.1195055
|
[30] |
C. H. C. Zhou, J. N. Beltramini, Y. X. Fan, and G. Q. M. Lu, Chem. Soc. Rev. 37, 527 (2008). doi: 10.1039/B707343G
|
[31] |
J. ten Dam and U. Hanefeld, Chemsuschem 4, 1017 (2011). doi: 10.1002/cssc.201100162
|
[32] |
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
|
[33] |
G. Kresse and J. Furthmller, Phys. Rev B 54, 11169 (1996). doi: 10.1103/PhysRevB.54.11169
|