Nucleation of binary water–n-alcohol vapors
The previously developed cluster model has been used for thermodynamically consistent nucleation calculations in water–methanol, water–ethanol, and water–n-propanol systems. Besides ...
The previously developed cluster model has been used for thermodynamically consistent nucleation calculations in water–methanol, water–ethanol, and water–n-propanol systems. Besides ...
Density dependence of excess electronic ground-state energies in simple atomic fluids
The ground-state energies of an excess electron E0 as a function of solvent density are computed using model electron–atom pseudopotentials in fluid helium, argon, and xenon. E0 is a lower bound...
The ground-state energies of an excess electron E0 as a function of solvent density are computed using model electron–atom pseudopotentials in fluid helium, argon, and xenon. E0 is a lower bound...
Reversible multiple time scale molecular dynamics
J. Chem. Phys. 97, 1990 (1992); doi:10.1063/1.463137
Issue Date: 1 August 1992
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The Trotter factorization of the Liouville propagator is used to generate new reversible molecular dynamics integrators. This strategy is applied to derive reversible reference system propagator algorithms (RESPA) that greatly accelerate simulations of systems with a separation of time scales or with long range forces. The new algorithms have all of the advantages of previous RESPA integrators but are reversible, and more stable than those methods. These methods are applied to a set of paradigmatic systems and are shown to be superior to earlier methods. It is shown how the new RESPA methods are related to predictor–corrector integrators. Finally, we show how these methods can be used to accelerate the integration of the equations of motion of systems with Nosé thermostats.
The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
| History: | Received 13 January 1992; accepted 17 March 1992 |
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http://link.aip.org/link/?JCPSA6/97/1990/1 |
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BibSonomy
KEYWORDS and PACS
PROPAGATOR,
ALGORITHMS,
SIMULATION,
MOLECULAR DYNAMICS CALCULATIONS,
REVERSIBLE PROCESSES,
TIME DEPENDENCE,
CLASSICAL MECHANICS,
REVIEWS,
SERIES EXPANSION,
CARTESIAN COORDINATES,
BOLTZMANN&minus,
VLASOV EQUATION
- 33.70.Ca
Molecular spectra and interactions of molecules with photons Intensities and shapes of molecular spectral lines and bands Oscillator and band strengths, transition moments, and Franck
Condon factors
- 31.70.Dk
Electronic structure of atoms and molecules: theory Effects of molecular interactions on electronic structure Environmental and solvent effects - YEAR: 1992
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (18)
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