A Harris-type van der Waals density functional scheme
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| Format: | Preprint |
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2013
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| _version_ | 1866917225772875776 |
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| author | Berland, Kristian Londero, Elisa Schroder, Elsebeth Hyldgaard, Per |
| author_facet | Berland, Kristian Londero, Elisa Schroder, Elsebeth Hyldgaard, Per |
| contents | Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an inherent sparseness, that is, they are formed from components that are mutually separated by low-electron-density regions where dispersive forces contribute significantly to the cohesion and behavior. The introduction of, for example, the van der Waals density functional (vdW-DF) method [PRL 92, 246401 (2004)] has addressed part of this sparse-matter system challenge. However, while a vdW-DF study is often as computationally efficient as a study performed in the generalized gradient approximation, the scope of large-sparse-matter DFT is still limited by computer time and memory. It is costly to self-consistently determine the electron wavefunctions and hence the kinetic-energy repulsion. In this paper we propose and evaluate an adaption of the Harris scheme [PRB 31, 1770 (1985)]. This is done to speed up non-selfconsistent vdW-DF studies of molecular-system interaction energies. Also, the Harris-type analysis establishes a formal link between dispersion-interaction effects on the effective potential for electron dynamics and the impact of including selfconsistency in vdW-DF calculations [PRB 76, 125112 (2007)]. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_1303_3762 |
| institution | arXiv |
| publishDate | 2013 |
| record_format | arxiv |
| spellingShingle | A Harris-type van der Waals density functional scheme Berland, Kristian Londero, Elisa Schroder, Elsebeth Hyldgaard, Per Materials Science Soft Condensed Matter Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an inherent sparseness, that is, they are formed from components that are mutually separated by low-electron-density regions where dispersive forces contribute significantly to the cohesion and behavior. The introduction of, for example, the van der Waals density functional (vdW-DF) method [PRL 92, 246401 (2004)] has addressed part of this sparse-matter system challenge. However, while a vdW-DF study is often as computationally efficient as a study performed in the generalized gradient approximation, the scope of large-sparse-matter DFT is still limited by computer time and memory. It is costly to self-consistently determine the electron wavefunctions and hence the kinetic-energy repulsion. In this paper we propose and evaluate an adaption of the Harris scheme [PRB 31, 1770 (1985)]. This is done to speed up non-selfconsistent vdW-DF studies of molecular-system interaction energies. Also, the Harris-type analysis establishes a formal link between dispersion-interaction effects on the effective potential for electron dynamics and the impact of including selfconsistency in vdW-DF calculations [PRB 76, 125112 (2007)]. |
| title | A Harris-type van der Waals density functional scheme |
| topic | Materials Science Soft Condensed Matter |
| url | https://arxiv.org/abs/1303.3762 |