17- https://doi.org/10.1063/1.168464
Implementation of the Car–Parrinello algorithm for ab initio total energy calculations on a massively parallel computer
- May 1, 1993
- Computers in Physics
- Karl D Brommer +3 more
Abstract
An implementation of the Car–Parrinello algorithm for total energy pseudopotential calculations is undertaken on a massively parallel supercomputer, the Connection Machine CM-2. Its large memory and throughput makes feasible computations with systems involving more atoms than previously possible on conventional vector supercomputers. Calculations of the Takayanagi 7×7 reconstruction of the Si(111) surface demonstrate that computations involving 1000 atoms at realistic cutoff energies are now possible using ab initio techniques.
- # Connection Machine CM-2
- # Machine CM-2
- # Total Energy Calculations
- # Connection Machine
- # Large Memory
- # Realistic Energies
- # Large Throughput
- # Algorithm For Calculations
- # Si Surface
- # Total Energy
