My PhD thesis - Condensed Matter Theory - Imperial College London

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BIBLIOGRAPHY [49] D. C. Langreth and M. J. Mehl. Easily implementable nonlocal exchangecorrelation functional. Physical Review Letters, 47(6):446, 1981. [50] D. C. Langreth and M. J. Mehl. Beyond the local-density approximation in calculations of ground-state electronic properties. Physical Review B, 28(4):1809, 1983. [51] M. Levy. Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem. Proceedings of the National Academy of Sciences of the United States of America, 76:6062–6065, 1979. [52] M. Levy. Electron densities in search of Hamiltonians. Physical Review A, 26:1200–1208, 1982. [53] X. P. Li, R. J. Needs, R. M. Martin, and D. M. Ceperley. Green’s-function quantum Monte Carlo study of a jellium surface. Physical Review B, 45(11):6124, 1992. [54] E. H. Lieb. Density functionals for Coulomb systems. International Journal of Quantum Chemistry, 24(3):243–277, 1983. [55] C. Lin, F.-H. Zong, and D. M. Ceperley. Twist-averaged boundary conditions in continuum quantum Monte Carlo. Physical Review E, 64:16702, 2001. [56] A. Malatesta, S. Fahy, and G. B. Bachelet. Variational quantum Monte Carlo calculation of the cohesive properties of cubic boron nitride. Physical Review B, 56:12201–12210, 1997. [57] A. Messiah. Quantum Mechanics, volume II. North-Holland, Amsterdam, 1961. [58] N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller. Equation of state calculations by fast computing machines. Journal of Chemical Physics, 21:1087, 1953. 212
BIBLIOGRAPHY [59] H. J. Monkhorst and J. D. Pack. Special points for brillouin-zone integrations. Physical Review B, 13(12):5188, 1976. [60] J. W. Moskowitz, K. E. Schmidt, M. A. Lee, and M. H. Kalos. A new look at correlation energy in atomic and molecular systems. II. The application of the Green’s function Monte Carlo method to Li. Journal of Chemical Physics, 77(1):5188, 1976. [61] R. J. Needs, M. D. Towler, N. D. Drummond, and P. R. C. Kent. CASINO Version 1.6.2 User Manual. University of Cambridge, 2003. [62] E. Oran Brigham. The Fast Fourier Transform and its Applications. Prentice- Hall, New Jersey, 1988. [63] G. Ortiz and P. Ballone. Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas. Physical Review B, 50(3):1391, 1994. [64] R. G. Parr and W. Yang. Density-Functional <strong>Theory</strong> of Atoms and Molecules. Oxford University Press, Oxford, 1989. [65] D. E. Parry. The electrostatic potential in the surface region of an ionic crystal. Surface Science, 49:433, 1975. [66] D. E. Parry. The electrostatic potential in the surface region of an ionic crystal: Erratum. Surface Science, 54:195, 1976. [67] J. P. Perdew, K. Burke, and M. Ernzerhof. Generalized gradient approximation made simple. Physical Review Letters, 77(18):3865, 1996. [68] J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha. Accurate density functional with correct formal properties: A step beyond the generalized gradient approximation. Physical Review Letters, 82(12):2544, 1999. [69] J. P. Perdew and Y. Wang. Accurate and simple representation of the electrongas correlation energy. Physical Review B, 45(23):13244, 1992. 213
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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 211: BIBLIOGRAPHY [39] P. R. C. Kent, R.
Page 215: BIBLIOGRAPHY [80] C. J. Umrigar, K.
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