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Communication: Embedded fragment stochastic density functional theory
- Source :
- The Journal of Chemical Physics. 141:041102
- Publication Year :
- 2014
- Publisher :
- AIP Publishing, 2014.
-
Abstract
- We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the scaling and the simplicity of the stochastic DFT but cures the slow convergence that occurs when weakly coupled subsystems are treated. It overcomes the spurious charge fluctuations that impair the applications of the original stochastic DFT approach. We demonstrate the new approach on a fullerene dimer and on clusters of water molecules and show that the density of states and the total energy can be accurately described with a relatively small number of stochastic orbitals.
- Subjects :
- Physics
Stochastic Processes
Fullerene
Water
General Physics and Astronomy
Charge (physics)
Models, Chemical
Atomic orbital
Fragment (logic)
Physics::Atomic and Molecular Clusters
Density of states
Density functional theory
Fullerenes
Statistical physics
Physics::Chemical Physics
Physical and Theoretical Chemistry
Spurious relationship
Scaling
Subjects
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 141
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi.dedup.....b3a6315230a5126e490852a9987f721e