Chemistry Reference
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66. V. D. Liseikin, Grid Generation Methods , Springer, Heidelberg, 1999.
67. I. Babuska, Ed., Modeling, Mesh Generation , and Adaptive Numerical Methods for Partial
Differential Equations , Springer, Heidelberg, 1995.
68. H. S. Lee and M. E. Tuckerman, J. Phys. Chem. A , 110 , 5549-5560 (2006). Ab Initio
Molecular Dynamics with Discrete Variable Representation Basis Sets: Techniques and
Application to Liquid Water.
69. H. S. Lee and M. E. Tuckerman, J. Chem. Phys. , 125 , 154507 (2006). Structure of Liquid
Water at Ambient Temperature from Ab Initio Molecular Dynamics Performed in the
Complete Basis Set Limit.
70. Y. Liu, D. A. Yarne, and M. E. Tuckerman, Phys. Rev. B , 68 , 125110 (2003). Ab Initio
Molecular Dynamics Calculations with Simple, Localized, Orthonormal Real-Space Basis
Sets.
71. K. Varga and S. T. Pantelides, Phys. Stat. Sol. B , 243 , 1110-1120 (2006). Lagrange-Function
Approach to Real-Space Order-N Electronic-Structure Calculations.
72. D. Baye, Phys. Stat. Sol. B , 243 , 1095-1109 (2006). Lagrange-Mesh Method for Quantum-
Mechanical Problems.
73. T. Torsti, T. Eirola, J. Enkovaara, T. Hakala, P. Havu, V. Havu, T. Hoynalanmaa, J. Ignatius,
M. Lyly, I. Makkonen, T. T. Rantala, J. Ruokolainen, K. Ruotsalainen, E. Rasanen, H.
Saarikoski, and M. J. Puska, Phys. Stat. Sol. B , 243 , 1016-1053 (2006). Three Real-Space
Discretization Techniques in Electronic Structure Calculations.
74. S. Goedecker and C. Chauvin, J. Theor. Comput. Chem. , 2 , 483-495 (2003). Combining
Multigrid and Wavelet Ideas to Construct More Efficient Multiscale Algorithms.
75. T. D. Engeness and T. A. Arias, Phys. Rev. B , 65 , 165106 (2002). Multiresolution Analysis for
Efficient, High Precision All-Electron Density-Functional Calculations.
76. T. A. Arias, Rev. Mod. Phys. , 71 , 267-311 (1999). Multiresolution Analysis of Electronic
Structure: Semicardinal and Wavelet Bases.
77. T. Yanai, R. J. Harrison, and N. C. Handy, Mol. Phys. , 103 , 413-424 (2005). Multiresolution
Quantum Chemistry in Multiwavelet Bases: Time-Dependent Density Functional Theory
with Asymptotically Corrected Potentials in Local Density and Generalized Gradient
Approximations.
78.R.J.Harrison,G.I.Fann,T.Yanai,Z.T.Gan,andG.Beylkin, J. Chem. Phys. , 121 ,
11587-11598 (2004). Multiresolution Quantum Chemistry: Basic Theory and Initial
Applications.
79. T. Yanai, G. I. Fann, Z. T. Gan, R. J. Harrison, and G. Beylkin, J. Chem. Phys. , 121 , 6680-
6688 (2004). Multiresolution Quantum Chemistry in Multiwavelet Bases: Hartree-Fock
Exchange.
80. T. Yanai, G. I. Fann, Z. T. Gan, R. J. Harrison, and G. Beylkin, J. Chem. Phys. , 121 , 2866-
2876 (2004). Multiresolution Quantum Chemistry in Multiwavelet Bases: Analytic Deri-
vatives for Hartree-Fock and Density Functional Theory.
81. R. J. Harrison and G. Beylkin, Abst. Papers Am. Chem. Soc. , 225 , U464-U464 (2003).
Multiresolution Quantum Chemistry in Multiwavelet Bases.
82. R. J. Harrison, G. I. Fann, T. Yanai, and G. Beylkin, Comput. Sci.—ICCS 2003, Pt Iv, Proc. ,
2660 , 103-110 (2003). Multiresolution Quantum Chemistry in Multiwavelet Bases.
83. R. Schneider and T. Weber, Appl. Numer. Math. , 56 , 1383-1396 (2006). Wavelets for Density
Matrix Computation in Electronic Structure Calculation.
84. J. L. Fattebert, J. Comput. Phys. , 149 , 75-94 (1999). Finite Difference Schemes and Block
Rayleigh Quotient Iteration for Electronic Structure Calculations on Composite Grids.
85. T. L. Beck, J. Comput. Chem. , 20 , 1731-1739 (1999). Multigrid High-Order Mesh Refine-
ment Techniques for Composite Grid Electrostatics Calculations.
86. D. Bai and A. Brandt, SIAM J. Sci. Stat. Comput. , 8 , 109-134 (1987). Local Mesh Refinement
Multilevel Techniques.
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