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Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water
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10.1063/1.3276109
/content/aip/journal/jcp/131/24/10.1063/1.3276109
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/24/10.1063/1.3276109
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Figures

Image of FIG. 1.
FIG. 1.

Kubo-transformed center-of-mass velocity autocorrelation functions for the q-TIP4P/F water model obtained from LSC-IVR, RPMD, and classical molecular dynamics simulations of the room temperature liquid. The inset highlights the differences between the three correlation functions between 50 and 150 fs.

Image of FIG. 2.
FIG. 2.

Kubo-transformed center-of-mass velocity autocorrelation spectra for the q-TIP4P/F water model obtained from LSC-IVR, RPMD, and classical molecular dynamics simulations.

Image of FIG. 3.
FIG. 3.

Time-dependent inter- and intramolecular potential energies obtained from LSC-IVR, RPMD, and classical molecular dynamics simulations of room temperature liquid water. The RPMD simulation gives the exact quantum mechanical, time-independent, result.

Image of FIG. 4.
FIG. 4.

Time-dependent molecular center-of-mass temperatures obtained from LSC-IVR, PIMD, and classical molecular dynamics simulations of room temperature liquid water. The PIMD simulation gives the exact quantum mechanical, time-independent, result.

Image of FIG. 5.
FIG. 5.

Kubo-transformed dipole derivative autocorrelation functions for the q-TIP4P/F water model obtained from LSC-IVR, RPMD, and classical molecular dynamics simulations of the room temperature liquid.

Image of FIG. 6.
FIG. 6.

Dipole absorption spectra for the q-TIP4P/F water model obtained from LSC-IVR, RPMD, and classical molecular dynamics simulations of the room temperature liquid. The vertical blue arrows indicate the spurious peaks in the RPMD simulation of the O–H stretching region that arise from intensity borrowing by the internal modes of the ring polymer.

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/content/aip/journal/jcp/131/24/10.1063/1.3276109
2009-12-31
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/24/10.1063/1.3276109
10.1063/1.3276109
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