240
C. Tang (唐晨宇) and Y. Wang (王延颋)
References
1. Hohenberg, P., Kohn, W.: Inhomogeneous electron gas. Phys. Rev. 136(3B), 864–871 (1964)
2. Levy, M.: Universal variational functionals of electron densities, first-order density matrices,
and natural spin-orbitals and solution of the v-representability problem. Proc. Natl. Acad. Sci.
U.S.A. 76(12), 6062–6065 (1979)
3. Kohn, W., Sham, L.J.: Self-consistent equations including exchange and correlation effects.
Phys. Rev. 140(4A), A1133–A1138 (1965)
4. Noid, W.G., Liu, P., Wang, Y., Chu, J.W., Ayton, G.S., Izvekov, S., et al.: The multiscale
coarse-graining method. II. Numerical implementation for coarse-grained molecular models.
J. Chemical Phys. 128 (24), 244115 (2008)
5. Wang, Y., Noid, W.G., Liu, P., Voth, G.A.: Effective force coarse-graining. Phys. Chem.
Chemical Phys. 11(12), 2002–2015 (2009)
6. Marrink, S.J., Risselada, H.J., Yefimov, S., Tieleman, D.P., De Vries, A.H.: The MARTINI
force field: coarse grained model for biomolecular simulations. J. Phys. Chem. B 111(27),
7812–7824 (2007)
7. Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H., Teller, E.: Equation of state
calculations by fast computing machines. J. Chem. Phys. 21(6), 1087–1092 (1953)
8. Frenkel, D., Smit, B.: Understanding molecular simulation: from algorithms to applications,
2nd edn. Academic Press, Inc. (1996)
9. Wood, W.W.: Monte Carlo calculations for hard disks in the isothermal-isobaric ensemble. J.
Chem. Phys. 48(1), 415–434 (1968)
10. McDonald, I.R.: NpT-ensemble Monte Carlo calculations for binary liquid mixtures. Mol.
Phys. 23(1), 41–58 (2002)
11. Najafabadi, R., Yip, S.: Observation of finite-temperature brain transformation (f.c.c. → r
b.c.c.) in Monte Carlo simulation of iron. Scr. Metall. 17 (10), 1199–204 (1983)
12. Allen, M.P., Tildesley, D.J.: Computer simulation of liquids, 2nd edn. Oxford University Press
(2017)
13. Berendsen, H.J.C., Gunsteren, W.F.V.: Molecular dynamics simulation of statistical mechanical
systems. North Holland Publishing Co Amsterdam (1986)
14. Berendsen, H.J.C., Postma, J.P.M., Van Gunsteren, W.F., Dinola, A., Haak, J.R.: Molecular
dynamics with coupling to an external bath. J. Chem. Phys. 81(8), 3684–3690 (1984)
15. Andersen, H.C.: Molecular dynamics simulations at constant pressure and/or temperature. J.
Chem. Phys. 72(4), 2384–2393 (1980)
16. Hoover, W.G.: Constant-pressure equations of motion. Phys. Rev. A 34(3), 2499–2500 (1986)
17. Hoover, W.G.: Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 31(3),
1695–1697 (1985)
18. Nosé, S.: A unified formulation of the constant temperature molecular dynamics method. J.
Chem. Phys. 81(1), 511–519 (1984)
19. Nosé, S.: A molecular-dynamics method for simulations in the canonical ensemble. Mol. Phys.
52 (2), 255–68 (1984)
20. Tuckerman, M., Berne, B.J., Martyna, G.J.: Reversible multiple time scale molecular dynamics.
J. Chem. Phys. 97(3), 1990–2001 (1992)
21. Darden, T., York, D., Pedersen, L.: Particle Mesh Ewald: An Nlog (N) Method for Ewald sums
in large systems. J. Chem. Phys. 98(12), 10089–10092 (1993)
22. Eastwood, J.W., Hockney, R.W.: Shaping the force law in two-dimensional particle-mesh
models. J. Comput. Phys. 16(4), 342–359 (1974)
23. Verlet, L.: Computer “Experiments” on classical fluids. I. thermodynamical properties of
Lennard-Jones molecules. Phys. Rev. 159 (1), 98–103 (1967)
C. Tang (唐晨宇) and Y. Wang (王延颋)
References
1. Hohenberg, P., Kohn, W.: Inhomogeneous electron gas. Phys. Rev. 136(3B), 864–871 (1964)
2. Levy, M.: Universal variational functionals of electron densities, first-order density matrices,
and natural spin-orbitals and solution of the v-representability problem. Proc. Natl. Acad. Sci.
U.S.A. 76(12), 6062–6065 (1979)
3. Kohn, W., Sham, L.J.: Self-consistent equations including exchange and correlation effects.
Phys. Rev. 140(4A), A1133–A1138 (1965)
4. Noid, W.G., Liu, P., Wang, Y., Chu, J.W., Ayton, G.S., Izvekov, S., et al.: The multiscale
coarse-graining method. II. Numerical implementation for coarse-grained molecular models.
J. Chemical Phys. 128 (24), 244115 (2008)
5. Wang, Y., Noid, W.G., Liu, P., Voth, G.A.: Effective force coarse-graining. Phys. Chem.
Chemical Phys. 11(12), 2002–2015 (2009)
6. Marrink, S.J., Risselada, H.J., Yefimov, S., Tieleman, D.P., De Vries, A.H.: The MARTINI
force field: coarse grained model for biomolecular simulations. J. Phys. Chem. B 111(27),
7812–7824 (2007)
7. Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H., Teller, E.: Equation of state
calculations by fast computing machines. J. Chem. Phys. 21(6), 1087–1092 (1953)
8. Frenkel, D., Smit, B.: Understanding molecular simulation: from algorithms to applications,
2nd edn. Academic Press, Inc. (1996)
9. Wood, W.W.: Monte Carlo calculations for hard disks in the isothermal-isobaric ensemble. J.
Chem. Phys. 48(1), 415–434 (1968)
10. McDonald, I.R.: NpT-ensemble Monte Carlo calculations for binary liquid mixtures. Mol.
Phys. 23(1), 41–58 (2002)
11. Najafabadi, R., Yip, S.: Observation of finite-temperature brain transformation (f.c.c. → r
b.c.c.) in Monte Carlo simulation of iron. Scr. Metall. 17 (10), 1199–204 (1983)
12. Allen, M.P., Tildesley, D.J.: Computer simulation of liquids, 2nd edn. Oxford University Press
(2017)
13. Berendsen, H.J.C., Gunsteren, W.F.V.: Molecular dynamics simulation of statistical mechanical
systems. North Holland Publishing Co Amsterdam (1986)
14. Berendsen, H.J.C., Postma, J.P.M., Van Gunsteren, W.F., Dinola, A., Haak, J.R.: Molecular
dynamics with coupling to an external bath. J. Chem. Phys. 81(8), 3684–3690 (1984)
15. Andersen, H.C.: Molecular dynamics simulations at constant pressure and/or temperature. J.
Chem. Phys. 72(4), 2384–2393 (1980)
16. Hoover, W.G.: Constant-pressure equations of motion. Phys. Rev. A 34(3), 2499–2500 (1986)
17. Hoover, W.G.: Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 31(3),
1695–1697 (1985)
18. Nosé, S.: A unified formulation of the constant temperature molecular dynamics method. J.
Chem. Phys. 81(1), 511–519 (1984)
19. Nosé, S.: A molecular-dynamics method for simulations in the canonical ensemble. Mol. Phys.
52 (2), 255–68 (1984)
20. Tuckerman, M., Berne, B.J., Martyna, G.J.: Reversible multiple time scale molecular dynamics.
J. Chem. Phys. 97(3), 1990–2001 (1992)
21. Darden, T., York, D., Pedersen, L.: Particle Mesh Ewald: An Nlog (N) Method for Ewald sums
in large systems. J. Chem. Phys. 98(12), 10089–10092 (1993)
22. Eastwood, J.W., Hockney, R.W.: Shaping the force law in two-dimensional particle-mesh
models. J. Comput. Phys. 16(4), 342–359 (1974)
23. Verlet, L.: Computer “Experiments” on classical fluids. I. thermodynamical properties of
Lennard-Jones molecules. Phys. Rev. 159 (1), 98–103 (1967)