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The thermodynamic and ground state properties of the TIP4P water octamer
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10.1063/1.3259047
/content/aip/journal/jcp/131/18/10.1063/1.3259047
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/18/10.1063/1.3259047
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(a) Energy of the TIP4P water octamer as a function of temperature. The white squares are the classical simulation data, the gray squares are the quantum results [ and , respectively, in Eq. (7)]. (b) Variational ground state energy of the water TIP4P octamer in hartree graphed as a function of the parameter [cf. Eq. (20)]. (c) Ground state energy estimate from a single GF-SPDMC with a target population size of configurations and [cf. Eq. (20)]. (d) Heat capacity of the TIP4P water octamer in units of the Boltzmann constant, as a function of temperature in kelvin. The white squares are the classical simulation data and the black squares are the quantum results [ and respectively, in Eq. (8)].

Image of FIG. 2.
FIG. 2.

Left graph: A plot of the all-atoms SCA distance [cf. Eq. (22)] from the isomer as a function of energy measured for 933 distinct minima of the TIP4P water octamer. Right graph: A plot of the O-atoms SCA distance from the isomer as a function of energy measured for 933 distinct minima of the TIP4P water octamer.

Image of FIG. 3.
FIG. 3.

A graph of the ground state density projected along the all-atoms SCA distance [cf. Eq. (22)] from the cube obtained from the VMC simulations (dots) and the GF-SPDMC simulation (lines).

Image of FIG. 4.
FIG. 4.

A graph of the ground state density projected along the all-atoms SCA distance [cf. Eq. (22)] from the cube obtained from the VMC simulations (dots) and the GF-SPDMC simulation (lines).

Image of FIG. 5.
FIG. 5.

A graph of the ground state density projected along the O-atoms SCA distance from the cube [cf. Eq. (24)] obtained from the VMC simulations (dots) and the GF-SPDMC simulation (lines).

Image of FIG. 6.
FIG. 6.

A plot of the all-atoms SCA distance [cf. Eq. (22)] from the global minimum ( cube) as a function of energy measured for all distinct minima of the TIP4P water octamer (black squares), compared to the same measure from the global minimum ( cube) for the SCP octamer.

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/content/aip/journal/jcp/131/18/10.1063/1.3259047
2009-11-13
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The thermodynamic and ground state properties of the TIP4P water octamer
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/18/10.1063/1.3259047
10.1063/1.3259047
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