Pressure and temperature control in molecular dynamics simulation: A unitary approach in discrete time

Modelling and Simulation in Materials Science and Engineering

Volumn 6, Issue 4, 1998, Pages 405-421

  Klein, Peter ^a,b  

^a Rheinland Pfälzische Technische Universität Kaiserslautern Landau   (Germany)

^b FRAUNHOFER INSTITUTE FOR INDUSTRIAL MATHEMATICS ITWM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ENTHALPY; GIBBS FREE ENERGY; INTEGRATION; LIQUID METALS; PRESSURE CONTROL; SILICON; STATISTICAL MECHANICS; TEMPERATURE CONTROL;

LIOUVILLE THEOREM;

MOLECULAR DYNAMICS;

EID: 0032120441     PISSN: 09650393     EISSN: None     Source Type: Journal    
DOI: 10.1088/0965-0393/6/4/009     Document Type: Article

References (25)

1. Nosé S 1984 J. Chem. Phys. 81 511
2. Allen M P and Tildesley D J 1987 Computer Simulation of Liquids (Oxford: Clarendon Press)
3. Haberlandt R, Fritzsche S, Peinel G and Heinzinger K 1994 Molekulardynamik (Braunschweig, Wiesbaden: Vieweg)
4. Andersen H C 1980 J. Chem. Phys. 72 2384
5. Parrinello M and Rahman A 1980 Phys. Rev. Lett. 45 1196
6. Brańka A and Parrinello M 1986 Molec. Phys. 58 989
7. Hoover W 1983 Phys. Rev. A 31 1695
8. Posch H A, Hoover W G and Vesley F J 1986 Phys. Rev. A 33 4253
9. Toxvaerd S 1991 Molec. Phys. 72 159
10. Huang K 1987 Statistical Mechanics (New York: Wiley)
11. Holian B L and Evans D J 1985 J. Chem. Phys. 83 3560
12. Halmos P R 1956 Lectures on Ergodic Theory (New York: Chelsea)
13. Sexton J C and Weingarten D H 1992 Nucl. Phys. B 380 665
14. Richtmyer R D 1981 Principles of Advanced Mathematical Physics, vol II (New York, Heidelberg, Berlin: Springer)
15. Creutz M and Gocksch A 1989 Phys. Rev. Lett. 63 9
16. Kluge M D, Ray J R and Rahman A 1987 Phys. Rev. B 36 4234
17. Štich I, Car R and Parrinello N 1991 Phys. Rev. B 44 11092
18. Servalli G and Colombo L 1993 Europhys. Lett. 22 107
19. Glazov V M, Chizhevskaya S N and Glagoleva N N 1969 Liquid Semiconductors (New York: Plenum)
20. Harrison W A 1983 Phys. Rev. B 27 3592
21. Goodwin L, Skinner A J and Pettifor D G 1989 Europhys. Lett. 9 701
22. Frauenheim T et al 1995 Phys. Rev. B 52 11492
23. Slater J C and Koster G F 1954 Phys. Rev. 94 1498
24. Waseda Y 1980 The Structure of Non-Crystalline Materials: Liquid and Amorphous Solids (New York: McGraw-Hill)
25. Gagathuler J P and Steeb S 1979 Z. Naturforschg. A 34 1314