2011/10/21 by Bhaarathi Natarajan, Mark E. Casida, Natarajan, Bhaarathi +5
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Molecular spectroscopy and chirality #Seismic Imaging and Inversion Techniques #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1110.4853
We give a fairly comprehensive review of wavelets and of their application to\ndensity-functional theory (DFT) and to our recent application of a\nwavelet-based version of linear-response time-dependent DFT (LR-TD-DFT). Our\nintended audience is quantum chemists and theoretical solid-state and chemical\nphysicists. Wavelets are a Fourier-transform-like approach which developed\nprimarily in the latter half of the last century and which was rapidly adapted\nby engineers in the 1990s because of its advantages compared to standard\nFourier transform techniques for multiresolution problems with complicated\nboundary conditions. High performance computing wavelet codes now also exist\nfor DFT applications in quantum chemistry and solid-state physics, notably the\nBigDFT code described in this chapter. After briefly describing the basic\nequations of DFT and LR-TD-DFT, we discuss how they are solved in BigDFT and\npresent new results on the small test molecule carbon monoxide to show how\nBigDFT results compare against those obtained with the quantum chemistry\ngaussian-type orbital (GTO) based code deMon2k. In general, the two programs\ngive essentially the same orbital energies, but the wavelet basis of BigDFT\nconverges to the basis set limit much more rapidly than does the GTO basis set\nof deMon2k. Wavelet-based LR-TD-DFT is still in its infancy, but our\ncalculations confirm the feasibility of implementing LR-TD-DFT in a\nwavelet-based code.\n