Orthonormal Wavelet Bases for Quantum Molecular Dynamics

C. J. Tymczak, Xiao-Qian Wang
1997 Physical Review Letters  
We report on the use of compactly supported, orthonormal wavelet bases for quantum moleculardynamics (Car-Parrinello) algorithms. A wavelet selection scheme is developed and tested for prototypical problems, such as the three-dimensional harmonic oscillator, the hydrogen atom, and the local density approximation to atomic and molecular systems. Our method shows systematic convergence with increased grid size, along with improvement on compression rates, thereby yielding an optimal grid for
more » ... consistent electronic structure calculations. [S0031-9007 (97) 03146-3] PACS numbers: 31.15.-p, 02.70.Rw
doi:10.1103/physrevlett.78.3654 fatcat:qz4kgop2kvetxm52h43bg6ek7u