My PhD thesis - Condensed Matter Theory - Imperial College London

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APPENDIX D. RECONSTRUCTING A PROBABILITY DENSITY FUNCTION which is infinite. In general, there is an optimum number of functions to use; when more points have been sampled, more functions should be used. Ideally the coefficients for the neglected functions (c i , where i = N χ + 1, . . . , ∞) should be very small; for this reason, it is important to choose a sensible basis. The best basis is one in which all the coefficients are zero above some cut-off. 206
Bibliography [1] P. H. Acioli and D. M. Ceperley. Diffusion Monte Carlo study of jellium surfaces: Electronic densities and pair correlation functions. Physical Review B, 54(23):17199, 1996. [2] S. A. Alexander, R. L. Coldwell, H. J. Monkhorst, and J. D. Morgan III. Monte Carlo eigenvalue and variance estimates from several functional optimizations. Journal of Chemical Physics, 95(9):6622, 1991. [3] L. M. Almeida, J. P. Perdew, and C. Fiolhais. Surface and curvature energies from jellium spheres: Density functional hierarchy and quantum Monte Carlo. Physical Review B, 66:075115, 2002. [4] N. W. Ashcroft and N. D. Mermin. Solid State Physics. Holt, Reinhardt and Winston, New York, 1976. [5] G. B. Bachelet and M. Schlüter. Relativistic norm-conserving pseudopotentials. Physical Review B, 25(4):2103, 1982. [6] A. Baldereschi. Mean-value point in the brillouin zone. Physical Review B, 7(12):5212, 1973. [7] J. H. Bartlett, Jr., J. J. Gibbons, Jr., and C. G. Dunn. The normal helium atom. Physical Review, 47:679, 1935. [8] A. D. Becke. Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A, 38(6):3098, 1988. 207
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Improving the accuracy of surface s
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Acknowledgements I am greatly indeb
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CONTENTS 3.3.4 Importance-sampled d
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CONTENTS 10 Conclusions 181 A The q
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LIST OF FIGURES 5.3 The LDA energy
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LIST OF FIGURES 8.4 The x- and z-co
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LIST OF FIGURES 8.20 Electron densi
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List of Tables 8.1 The function F k
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Chapter 1 Introduction In recent de
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CHAPTER 1. INTRODUCTION A successfu
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CHAPTER 2. MECHANICS THE SIMPLIFICA
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CHAPTER 3. QUANTUM MONTE CARLO METH
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Chapter 4 Errors in QMC simulations
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CHAPTER 4. ERRORS IN QMC SIMULATION
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CHAPTER 5. THE JELLIUM SLAB The jel
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CHAPTER 5. THE JELLIUM SLAB 0.08 0.
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CHAPTER 5. THE JELLIUM SLAB The DMC
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CHAPTER 5. THE JELLIUM SLAB -9.125
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CHAPTER 5. THE JELLIUM SLAB -0.3 Su
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CHAPTER 5. THE JELLIUM SLAB 0.14 be
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CHAPTER 5. THE JELLIUM SLAB At the
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CHAPTER 6. THE MODIFIED PERIODIC CO
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CHAPTER 7. THE ELECTRONIC GROUND-ST
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CHAPTER 8. APPLYING THE PLASMON NOR
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Page 215: BIBLIOGRAPHY [80] C. J. Umrigar, K.
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My PhD thesis - Condensed Matter Theory - Imperial College London

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