4.7 Article

General Purpose Electrostatic Embedding Potential

期刊

JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 6, 期 4, 页码 1323-1333

出版社

AMER CHEMICAL SOC
DOI: 10.1021/ct900480p

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  1. Royal Society
  2. EN RC [GR/S80080/01]
  3. MEXT
  4. WPI-Advanced Institute for Materials Research, Tohoku University, Japan [20810004]

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We present a method and a computer code for accurate calculation of electrostatic potential in an arbitrary crystalline lattice modeled using a finite system. The method is based on complementing a lattice unit cell with a set of point charges in order to annihilate simultaneously all components of any number of the lowest multipole moments. The positions and the values of the complementary charges are determined analytically. The electrostatic potential produced by each modified cell is short range, and the corresponding lattice series converges absolutely, which makes it convenient to use in embedded cluster calculations of solids, surfaces, and low-dimensional structures. The method is illustrated by application to the rutile TiO(2) and a-quartz SiO(2) lattices and to those of several complex minerals.

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