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Recursion method for electronic structure calculations
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DOI：10.1016/j.comphy.2003.12.002.png)
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Abstract
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We present a new recursion method based on the Trotter formula for the electronic structure calculations of molecules or solids. The proposed method has the feature to be more effective at high temperatures in contrast with direct calculations methods (real space or plane waves methods). (C) 2004 Elsevier B.V. All rights reserved.
Keywords:
density functional theory
Trotter formula
Lanczos
planewave method
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