The Kernel Polynomial Method for non-orthogonal electronic structure calculations

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The Kernel Polynomial Method (KPM) has been successfully applied to tight-binding electronic structure calculations as an O(N) method. Here we extend this method to nonorthogonal basis sets with a sparse overlap matrix S and a sparse Hamiltonian H. Since the KPM method utilizes matrix vector multiplications it is necessary to apply S{sup -1} H onto a vector. The multiplication of S{sup -1} is performed using a preconditioned conjugate gradient method and does not involve the explicit inversion of S. Hence the method scales the same way as the original KPM method, i.e. O(N), although there is an overhead due to ... continued below

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5 p.

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Roeder, H.; Silver, R.N.; Kress, J.D. & Landrum, G.A. October 1, 1996.

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The Kernel Polynomial Method (KPM) has been successfully applied to tight-binding electronic structure calculations as an O(N) method. Here we extend this method to nonorthogonal basis sets with a sparse overlap matrix S and a sparse Hamiltonian H. Since the KPM method utilizes matrix vector multiplications it is necessary to apply S{sup -1} H onto a vector. The multiplication of S{sup -1} is performed using a preconditioned conjugate gradient method and does not involve the explicit inversion of S. Hence the method scales the same way as the original KPM method, i.e. O(N), although there is an overhead due to the additional conjugate gradient part. We show an application of this method to defects in a titanate/platinum interface and to a large scale electronic structure calculation of amorphous diamond.

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5 p.

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OSTI as DE97000125

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  • Society of Computer Simulation (SCS) multiconference: high performance computing, New Orleans, LA (United States), 8-11 Apr 1996

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  • Other: DE97000125
  • Report No.: LA-UR--96-3302
  • Report No.: CONF-960482--10
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 380322
  • Archival Resource Key: ark:/67531/metadc678999

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  • October 1, 1996

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  • July 25, 2015, 2:20 a.m.

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  • Feb. 25, 2016, 8:01 p.m.

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Roeder, H.; Silver, R.N.; Kress, J.D. & Landrum, G.A. The Kernel Polynomial Method for non-orthogonal electronic structure calculations, article, October 1, 1996; New Mexico. (digital.library.unt.edu/ark:/67531/metadc678999/: accessed August 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.