Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory - Publikacja - MOST Wiedzy

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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory

Abstrakt

We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such cases the effects of PBCs on the calculations need to be avoided, so that the results obtained represent the open rather than the periodic boundary. The verylarge systems encountered in LS-DFT make the demands of the supercell approximation for isolated systems more difficult to manage, and we show cases where the open boundary (infinite cell) result cannot be obtained from extrapolation of calculations from periodic cells of increasing size.We discuss, implement, and test three very different approaches for overcoming or circumventing the effects of PBCs: truncation of the Coulomb interaction combined with padding of the simulation cell, approaches based on the minimum image convention, and the explicit use of open boundary conditions (OBCs). We have implemented these approaches in the ONETEP LS-DFT program and applied them to a range of systems, including a polar nanorod and a protein. We compare their accuracy, complexity, and rate of convergence with simulation cell size. We demonstrate that corrective approaches within PBCs can achieve the OBC result more efficiently and accurately than pure OBCapproaches.

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Wersja publikacji
Accepted albo Published Version
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1063/1.3662863
Licencja
Copyright (2011 American Institute of Physics)

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Informacje szczegółowe

Kategoria:
Publikacja w czasopiśmie
Typ:
artykuł w czasopiśmie wyróżnionym w JCR
Opublikowano w:
JOURNAL OF CHEMICAL PHYSICS nr 135,
ISSN: 0021-9606
Język:
angielski
Rok wydania:
2011
Opis bibliograficzny:
Hine N., Dziedzic J., Haynes P., Skylaris C.: Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory// JOURNAL OF CHEMICAL PHYSICS. -Vol. 135, nr. iss. 20 (2011),
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1063/1.3662863
Weryfikacja:
Politechnika Gdańska

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