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This paper develops the use of wavelets as a basis set for the solution of physical problems exhibiting behavior over wide-ranges in length scale. In a simple diagrammatic language, this article reviews both the mathematical underpinnings of wavelet theory and the algorithms behind the fast wavelet transform. This article underscores the fact that traditional wavelet bases are fundamentally ill-suited for physical calculations and shows how to go beyond these limitations by the introduction of the new concept of semicardinality, which leads to the profound, new result that basic physical couplings may be computed {em without approximatation} from very sparse information, thereby overcoming the limitations of traditional wavelet bases in the treatment of physical problems. The paper then explores the convergence rate of conjugate gradient solution of the Poisson equation in both semicardinal and lifted wavelet bases and shows the first solution of the Kohn-Sham equations using a novel variational principle.
Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly efficient
Very recently we developed an efficient method to calculate the free energy of 2D materials on substrates and achieved high calculation precision for graphene or $gamma$-graphyne on copper substrates. In the present work, the method was further confi
We introduce a simple but efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations. By evaluating the thermodynamic grand potential instead of the ground state total energy, we greatly reduce the sampling errors caused
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also poses a fun
The Hugoniot curves for shock-compressed molybdenum with initial porosities of 1.0, 1.26, 1.83, and 2.31 are theoretically investigated. The method of calculations combines the first-principles treatment for zero- and finite-temperature electronic co