A Ground State Monte Carlo Approach for Studies of Dipolar Systems with Rotational Degrees of Freedom
Abstract We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a varie...
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| Autor*in: |
Abolins, B. P. [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2011 |
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| Schlagwörter: |
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| Anmerkung: |
© Springer Science+Business Media, LLC 2011 |
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| Übergeordnetes Werk: |
Enthalten in: Journal of low temperature physics - Springer US, 1969, 165(2011), 5-6 vom: 28. Sept., Seite 249-260 |
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| Übergeordnetes Werk: |
volume:165 ; year:2011 ; number:5-6 ; day:28 ; month:09 ; pages:249-260 |
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| DOI / URN: |
10.1007/s10909-011-0398-1 |
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| 520 | |a Abstract We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a variety of geometries, with or without an external electric field. To demonstrate the capability of the approach, we calculate the orientational phase diagram of a one dimensional lattice system of rotating point dipoles in the absence of any external electric fields. We find that for finite lattice size, this system exhibits an order–disorder transition at finite dipolar interaction strength in contrast to the well-known orientational disorder of the corresponding one dimensional O(3) quantum rotor models. Comparison of the quantum Monte Carlo results with a self-consistent field estimate of the phase transition shows the emergence of an ordered phase at non-zero dipolar strength, confirming the symmetry breaking role of the anisotropic dipole–dipole interaction. | ||
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10.1007/s10909-011-0398-1 doi (DE-627)OLC203681574X (DE-He213)s10909-011-0398-1-p DE-627 ger DE-627 rakwb eng 530 VZ Abolins, B. P. verfasserin aut A Ground State Monte Carlo Approach for Studies of Dipolar Systems with Rotational Degrees of Freedom 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a variety of geometries, with or without an external electric field. To demonstrate the capability of the approach, we calculate the orientational phase diagram of a one dimensional lattice system of rotating point dipoles in the absence of any external electric fields. We find that for finite lattice size, this system exhibits an order–disorder transition at finite dipolar interaction strength in contrast to the well-known orientational disorder of the corresponding one dimensional O(3) quantum rotor models. Comparison of the quantum Monte Carlo results with a self-consistent field estimate of the phase transition shows the emergence of an ordered phase at non-zero dipolar strength, confirming the symmetry breaking role of the anisotropic dipole–dipole interaction. Dipolar molecules Monte Carlo Zillich, R. E. aut Whaley, K. B. aut Enthalten in Journal of low temperature physics Springer US, 1969 165(2011), 5-6 vom: 28. Sept., Seite 249-260 (DE-627)129546267 (DE-600)218311-0 (DE-576)014996642 0022-2291 nnns volume:165 year:2011 number:5-6 day:28 month:09 pages:249-260 https://doi.org/10.1007/s10909-011-0398-1 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_22 GBV_ILN_40 GBV_ILN_70 GBV_ILN_170 GBV_ILN_2005 GBV_ILN_2185 GBV_ILN_4036 GBV_ILN_4126 GBV_ILN_4323 AR 165 2011 5-6 28 09 249-260 |
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10.1007/s10909-011-0398-1 doi (DE-627)OLC203681574X (DE-He213)s10909-011-0398-1-p DE-627 ger DE-627 rakwb eng 530 VZ Abolins, B. P. verfasserin aut A Ground State Monte Carlo Approach for Studies of Dipolar Systems with Rotational Degrees of Freedom 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a variety of geometries, with or without an external electric field. To demonstrate the capability of the approach, we calculate the orientational phase diagram of a one dimensional lattice system of rotating point dipoles in the absence of any external electric fields. We find that for finite lattice size, this system exhibits an order–disorder transition at finite dipolar interaction strength in contrast to the well-known orientational disorder of the corresponding one dimensional O(3) quantum rotor models. Comparison of the quantum Monte Carlo results with a self-consistent field estimate of the phase transition shows the emergence of an ordered phase at non-zero dipolar strength, confirming the symmetry breaking role of the anisotropic dipole–dipole interaction. Dipolar molecules Monte Carlo Zillich, R. E. aut Whaley, K. B. aut Enthalten in Journal of low temperature physics Springer US, 1969 165(2011), 5-6 vom: 28. Sept., Seite 249-260 (DE-627)129546267 (DE-600)218311-0 (DE-576)014996642 0022-2291 nnns volume:165 year:2011 number:5-6 day:28 month:09 pages:249-260 https://doi.org/10.1007/s10909-011-0398-1 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_22 GBV_ILN_40 GBV_ILN_70 GBV_ILN_170 GBV_ILN_2005 GBV_ILN_2185 GBV_ILN_4036 GBV_ILN_4126 GBV_ILN_4323 AR 165 2011 5-6 28 09 249-260 |
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10.1007/s10909-011-0398-1 doi (DE-627)OLC203681574X (DE-He213)s10909-011-0398-1-p DE-627 ger DE-627 rakwb eng 530 VZ Abolins, B. P. verfasserin aut A Ground State Monte Carlo Approach for Studies of Dipolar Systems with Rotational Degrees of Freedom 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a variety of geometries, with or without an external electric field. To demonstrate the capability of the approach, we calculate the orientational phase diagram of a one dimensional lattice system of rotating point dipoles in the absence of any external electric fields. We find that for finite lattice size, this system exhibits an order–disorder transition at finite dipolar interaction strength in contrast to the well-known orientational disorder of the corresponding one dimensional O(3) quantum rotor models. Comparison of the quantum Monte Carlo results with a self-consistent field estimate of the phase transition shows the emergence of an ordered phase at non-zero dipolar strength, confirming the symmetry breaking role of the anisotropic dipole–dipole interaction. Dipolar molecules Monte Carlo Zillich, R. E. aut Whaley, K. B. aut Enthalten in Journal of low temperature physics Springer US, 1969 165(2011), 5-6 vom: 28. Sept., Seite 249-260 (DE-627)129546267 (DE-600)218311-0 (DE-576)014996642 0022-2291 nnns volume:165 year:2011 number:5-6 day:28 month:09 pages:249-260 https://doi.org/10.1007/s10909-011-0398-1 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_22 GBV_ILN_40 GBV_ILN_70 GBV_ILN_170 GBV_ILN_2005 GBV_ILN_2185 GBV_ILN_4036 GBV_ILN_4126 GBV_ILN_4323 AR 165 2011 5-6 28 09 249-260 |
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10.1007/s10909-011-0398-1 doi (DE-627)OLC203681574X (DE-He213)s10909-011-0398-1-p DE-627 ger DE-627 rakwb eng 530 VZ Abolins, B. P. verfasserin aut A Ground State Monte Carlo Approach for Studies of Dipolar Systems with Rotational Degrees of Freedom 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a variety of geometries, with or without an external electric field. To demonstrate the capability of the approach, we calculate the orientational phase diagram of a one dimensional lattice system of rotating point dipoles in the absence of any external electric fields. We find that for finite lattice size, this system exhibits an order–disorder transition at finite dipolar interaction strength in contrast to the well-known orientational disorder of the corresponding one dimensional O(3) quantum rotor models. Comparison of the quantum Monte Carlo results with a self-consistent field estimate of the phase transition shows the emergence of an ordered phase at non-zero dipolar strength, confirming the symmetry breaking role of the anisotropic dipole–dipole interaction. Dipolar molecules Monte Carlo Zillich, R. E. aut Whaley, K. B. aut Enthalten in Journal of low temperature physics Springer US, 1969 165(2011), 5-6 vom: 28. Sept., Seite 249-260 (DE-627)129546267 (DE-600)218311-0 (DE-576)014996642 0022-2291 nnns volume:165 year:2011 number:5-6 day:28 month:09 pages:249-260 https://doi.org/10.1007/s10909-011-0398-1 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_22 GBV_ILN_40 GBV_ILN_70 GBV_ILN_170 GBV_ILN_2005 GBV_ILN_2185 GBV_ILN_4036 GBV_ILN_4126 GBV_ILN_4323 AR 165 2011 5-6 28 09 249-260 |
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10.1007/s10909-011-0398-1 doi (DE-627)OLC203681574X (DE-He213)s10909-011-0398-1-p DE-627 ger DE-627 rakwb eng 530 VZ Abolins, B. P. verfasserin aut A Ground State Monte Carlo Approach for Studies of Dipolar Systems with Rotational Degrees of Freedom 2011 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2011 Abstract We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a variety of geometries, with or without an external electric field. To demonstrate the capability of the approach, we calculate the orientational phase diagram of a one dimensional lattice system of rotating point dipoles in the absence of any external electric fields. We find that for finite lattice size, this system exhibits an order–disorder transition at finite dipolar interaction strength in contrast to the well-known orientational disorder of the corresponding one dimensional O(3) quantum rotor models. Comparison of the quantum Monte Carlo results with a self-consistent field estimate of the phase transition shows the emergence of an ordered phase at non-zero dipolar strength, confirming the symmetry breaking role of the anisotropic dipole–dipole interaction. Dipolar molecules Monte Carlo Zillich, R. E. aut Whaley, K. B. aut Enthalten in Journal of low temperature physics Springer US, 1969 165(2011), 5-6 vom: 28. Sept., Seite 249-260 (DE-627)129546267 (DE-600)218311-0 (DE-576)014996642 0022-2291 nnns volume:165 year:2011 number:5-6 day:28 month:09 pages:249-260 https://doi.org/10.1007/s10909-011-0398-1 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_22 GBV_ILN_40 GBV_ILN_70 GBV_ILN_170 GBV_ILN_2005 GBV_ILN_2185 GBV_ILN_4036 GBV_ILN_4126 GBV_ILN_4323 AR 165 2011 5-6 28 09 249-260 |
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A Ground State Monte Carlo Approach for Studies of Dipolar Systems with Rotational Degrees of Freedom |
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Abstract We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a variety of geometries, with or without an external electric field. To demonstrate the capability of the approach, we calculate the orientational phase diagram of a one dimensional lattice system of rotating point dipoles in the absence of any external electric fields. We find that for finite lattice size, this system exhibits an order–disorder transition at finite dipolar interaction strength in contrast to the well-known orientational disorder of the corresponding one dimensional O(3) quantum rotor models. Comparison of the quantum Monte Carlo results with a self-consistent field estimate of the phase transition shows the emergence of an ordered phase at non-zero dipolar strength, confirming the symmetry breaking role of the anisotropic dipole–dipole interaction. © Springer Science+Business Media, LLC 2011 |
| abstractGer |
Abstract We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a variety of geometries, with or without an external electric field. To demonstrate the capability of the approach, we calculate the orientational phase diagram of a one dimensional lattice system of rotating point dipoles in the absence of any external electric fields. We find that for finite lattice size, this system exhibits an order–disorder transition at finite dipolar interaction strength in contrast to the well-known orientational disorder of the corresponding one dimensional O(3) quantum rotor models. Comparison of the quantum Monte Carlo results with a self-consistent field estimate of the phase transition shows the emergence of an ordered phase at non-zero dipolar strength, confirming the symmetry breaking role of the anisotropic dipole–dipole interaction. © Springer Science+Business Media, LLC 2011 |
| abstract_unstemmed |
Abstract We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a variety of geometries, with or without an external electric field. To demonstrate the capability of the approach, we calculate the orientational phase diagram of a one dimensional lattice system of rotating point dipoles in the absence of any external electric fields. We find that for finite lattice size, this system exhibits an order–disorder transition at finite dipolar interaction strength in contrast to the well-known orientational disorder of the corresponding one dimensional O(3) quantum rotor models. Comparison of the quantum Monte Carlo results with a self-consistent field estimate of the phase transition shows the emergence of an ordered phase at non-zero dipolar strength, confirming the symmetry breaking role of the anisotropic dipole–dipole interaction. © Springer Science+Business Media, LLC 2011 |
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| title_short |
A Ground State Monte Carlo Approach for Studies of Dipolar Systems with Rotational Degrees of Freedom |
| url |
https://doi.org/10.1007/s10909-011-0398-1 |
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| author2 |
Zillich, R. E. Whaley, K. B. |
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| up_date |
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