Wavelets in self-consistent electronic structure calculations

Citation:
Wei, SQ, Chou MY.  1996.  Wavelets in self-consistent electronic structure calculations, Apr. Physical Review Letters. 76:2650-2653., Number 15

Abstract:

We report the first implementation of orthonormal wavelet bases in self-consistent electronic structure calculations within the local-density approximation. These local bases of different scales efficiently describe localized orbitals of interest. As an example, we studied two molecules, H-2 and O-2, using pseudopotentials and supercells. Considerably fewer bases are needed compared with conventional plane-wave approaches, yet calculated binding properties are similar. Our implementation employs fast wavelet and Fourier transforms, avoiding evaluating any three-dimensional integral numerically.

Notes:

ISI Document Delivery No.: UE190Times Cited: 59Cited Reference Count: 25Cited References: BRIGGS EL, 1995, PHYS REV B, V52, pR5471 GYGI F, 1995, PHYS REV B, V51, P11190, DOI 10.1103/PhysRevB.51.11190 HAMANN DR, 1995, PHYS REV B, V51, P9508, DOI 10.1103/PhysRevB.51.9508 HAMANN DR, 1995, PHYS REV B, V51, P7337, DOI 10.1103/PhysRevB.51.7337 ARIAS TA, 1995, TERAFLOP COMPUTING N, P23 CHELIKOWSKY JR, 1994, PHYS REV B, V50, P11355, DOI 10.1103/PhysRevB.50.11355 CHELIKOWSKY JR, 1994, PHYS REV LETT, V72, P1240, DOI 10.1103/PhysRevLett.72.1240 GYGI F, 1993, PHYS REV B, V48, P11692, DOI 10.1103/PhysRevB.48.11692 CHO K, 1993, PHYS REV LETT, V71, P1808, DOI 10.1103/PhysRevLett.71.1808 PAYNE MC, 1992, REV MOD PHYS, V64, P1045, DOI 10.1103/RevModPhys.64.1045 GYGI F, 1992, EUROPHYS LETT, V19, P617, DOI 10.1209/0295-5075/19/7/009 BEYLKIN G, 1992, SIAM J NUMER ANAL, V6, P1716 CHUI CK, 1992, INTRO WAVELETS DAUBECHIES I, 1992, SOC IND APPL MATH PRESS WH, 1992, NUMERICAL RECIPES FO, P584 TROULLIER N, 1991, PHYS REV B, V43, P8861, DOI 10.1103/PhysRevB.43.8861 VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892 MALLAT SG, 1989, T AM MATH SOC, V315, P69, DOI 10.2307/2001373 MALLAT SG, 1989, IEEE T PATTERN ANAL, V11, P674, DOI 10.1109/34.192463 KLAUDER JR, 1985, COHERENT STATES KLEINMAN L, 1982, PHYS REV LETT, V48, P1425, DOI 10.1103/PhysRevLett.48.1425 KLEINMAN L, 1982, PHYS REV LETT, V48, P1425, DOI 10.1103/PhysRevLett.48.1425, 1972, AM I PHYSICS HDB, P7 KOHN W, 1965, PHYS REV, V140, P1133 HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864 ZUMBACH G, IN PRESSWei, SQ Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK

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