| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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A Time-Dependent Random State Approach for Large-Scale Density Functional Calculations |
| Weiqing Zhou and Shengjun Yuan* |
| Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, China |
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| Cite this article: |
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Weiqing Zhou and Shengjun Yuan 2023 Chin. Phys. Lett. 40 027101 |
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Abstract We develop a self-consistent first-principle method based on the density functional theory. Physical quantities such as the density of states, Fermi energy and electron density are obtained using a time-dependent random state method without diagonalization. The numerical error for calculating either global or local variables always scales as $1/\sqrt{SN_{\rm e}}$, where $N_{\rm e}$ is the number of electrons and $S$ is the number of random states, leading to a sublinear computational cost with the system size. In the limit of large systems, one random state could be enough to achieve reasonable accuracy. The accuracy and scaling properties of using the method are derived analytically and verified numerically in different condensed matter systems. Our time-dependent random state approach provides a powerful strategy for large-scale density functional calculations.
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Received: 17 December 2022
Express Letter
Published: 01 February 2023
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| PACS: |
31.15.E-
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71.15.-m
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(Methods of electronic structure calculations)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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