Analytical energy gradients and geometry optimization in the divide-and-conquer method for large molecules


Journal Article

Based on the divide-and-conquer method in the density-functional theory, an efficient approach is developed to compute analytically the energy gradients with respect to the nuclear coordinates. Tests performed show that both energy gradients and optimized molecular geometry converge to the corresponding results of the Kohn-Sham method when the nearest neighbor contributions are increased. © 1995 American Institute of Physics.

Full Text

Duke Authors

Cited Authors

  • Zhao, Q; Yang, W

Published Date

  • January 1, 1995

Published In

Volume / Issue

  • 102 / 24

Start / End Page

  • 9598 - 9603

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.468776

Citation Source

  • Scopus