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Updated: Jul 17, 2026

Finite Element Modelling of a Cellular Electric Microenvironment
Published on: May 18, 2021
Linear-scaling density matrix perturbation treatment of electric fields in solids
H J Xiang1, Jinlong Yang, J G Hou
1Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
Abstract:
We develop a novel linear-scaling [O(N)] algorithm for calculating the optical dielectric constant and Born effective charge. Our method relies on the fact that only the sum of the nondiagonal parts of the electric field perturbation in solids contributes to the first-order derivative density matrix, which can then be obtained through the density-matrix perturbation method. The optical dielectric constant of amorphous SiO(2) is computed using a realistic model for the first time.
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