Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 23, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3155082
Keywords
ab initio calculations; cadmium compounds; electronic structure; III-VI semiconductors; organic compounds; SCF calculations; semiconductor quantum dots; wave functions
Funding
- National Science Foundation [PHY-CDI-0835546, CHE-CRC-0628252]
- ACS Petroleum Research Fund [46487-G6]
- University of Washington, Department of Chemistry
- Division Of Physics
- Direct For Mathematical & Physical Scien [835543] Funding Source: National Science Foundation
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In spite of its success in molecular dynamics and the advantage of being a first order propagation technique, the Car-Parrinello method and its variations have not been successful in self-consistent-field (SCF) wave function optimization due to slow convergence. In this article, we introduce a first principles fictitious mass scheme to weigh each individual density element differently and instantaneously. As an alternative to diagonalization in SCF, the Car-Parrinello scheme is implemented as a density matrix search method. Not only does the fictitious mass scheme developed herein allow a very fast SCF convergence, but also the Car-Parrinello density matrix search (CP-DMS) exhibits linear scaling with respect to the system size for alanine helical chain test molecules. The excellent performance of CP-DMS holds even for very challenging compact three-dimensional quantum particles. While the conventional diagonalization based SCF method has difficulties optimizing electronic wave functions for CdSe quantum dots, CP-DMS shows both smooth and faster convergence.
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