Ab Initio Computation of the Energies of Circular Quantum Dots
Journal Article
·
· Physical Review. B, Condensed Matter and Materials Physics
- University of Oslo, Norway
- ORNL
- University of Trento, Italy
We perform coupled-cluster and diffusion Monte Carlo calculations of the energies of circular quantum dots up to 20 electrons. The coupled-cluster calculations include triples corrections and a renormalized Coulomb interaction defined for a given number of low-lying oscillator shells. Using such a renormalized Coulomb interaction brings the coupled-cluster calculations with triples correlations in excellent agreement with the diffusion Monte Carlo calculations. This opens up perspectives for doing ab initio calculations for much larger systems of electrons.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1024662
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 84, Issue 11; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ab Initio Reaction Kinetics of CH 3 O$\dot{C}$(=O) and $\dot{C}$H 2 OC(=O)H Radicals
Ab Initio Reaction Kinetics of $CH_{3}O\dot{C}(=O)$ and $\dot{C}H_{2}OC(=O)H$ Radicals
Interaction energies associated with short intermolecular contacts of C--H bonds. Ab initio computational study of the C--Hter dot ter dot ter dot O contact interaction in CH sub 4 ter dot ter dot ter dot OH sub 2
Journal Article
·
Thu Mar 03 00:00:00 EST 2016
· Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
·
OSTI ID:1024662
+1 more
Ab Initio Reaction Kinetics of $CH_{3}O\dot{C}(=O)$ and $\dot{C}H_{2}OC(=O)H$ Radicals
Journal Article
·
Mon Sep 28 00:00:00 EDT 2015
· Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
·
OSTI ID:1024662
+1 more
Interaction energies associated with short intermolecular contacts of C--H bonds. Ab initio computational study of the C--Hter dot ter dot ter dot O contact interaction in CH sub 4 ter dot ter dot ter dot OH sub 2
Journal Article
·
Tue Oct 01 00:00:00 EDT 1991
· Journal of Chemical Physics; (United States)
·
OSTI ID:1024662
+1 more