Quantum Phase Transitions in Disordered Superconductors and Detection of Modulated Superfluidity in Imbalanced Fermi Gases
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An Overview of Quantum Monte Carlo Methods David M. Ceperley
An Overview of Quantum Monte Carlo Methods David M. Ceperley Department of Physics and National Center for Supercomputing Applications University of Illinois Urbana-Champaign Urbana, Illinois 61801 In this brief article, I introduce the various types of quantum Monte Carlo (QMC) methods, in particular, those that are applicable to systems in extreme regimes of temperature and pressure. We give references to longer articles where detailed discussion of applications and algorithms appear. MOTIVATION One does QMC for the same reason as one does classical simulations; there is no other method able to treat exactly the quantum many-body problem aside from the direct simulation method where electrons and ions are directly represented as particles, instead of as a “fluid” as is done in mean-field based methods. However, quantum systems are more difficult than classical systems because one does not know the distribution to be sampled, it must be solved for. In fact, it is not known today which quantum problems can be “solved” with simulation on a classical computer in a reasonable amount of computer time. One knows that certain systems, such as most quantum many-body systems in 1D and most bosonic systems are amenable to solution with Monte Carlo methods, however, the “sign problem” prevents making the same statement for systems with electrons in 3D. Some limitations or approximations are needed in practice. On the other hand, in contrast to simulation of classical systems, one does know the Hamiltonian exactly: namely charged particles interacting with a Coulomb potential. Given sufficient computer resources, the results can be of quite high quality and for systems where there is little reliable experimental data. -
Lecture 3: Fermi-Liquid Theory 1 General Considerations Concerning Condensed Matter
Phys 769 Selected Topics in Condensed Matter Physics Summer 2010 Lecture 3: Fermi-liquid theory Lecturer: Anthony J. Leggett TA: Bill Coish 1 General considerations concerning condensed matter (NB: Ultracold atomic gasses need separate discussion) Assume for simplicity a single atomic species. Then we have a collection of N (typically 1023) nuclei (denoted α,β,...) and (usually) ZN electrons (denoted i,j,...) interacting ∼ via a Hamiltonian Hˆ . To a first approximation, Hˆ is the nonrelativistic limit of the full Dirac Hamiltonian, namely1 ~2 ~2 1 e2 1 Hˆ = 2 2 + NR −2m ∇i − 2M ∇α 2 4πǫ r r α 0 i j Xi X Xij | − | 1 (Ze)2 1 1 Ze2 1 + . (1) 2 4πǫ0 Rα Rβ − 2 4πǫ0 ri Rα Xαβ | − | Xiα | − | For an isolated atom, the relevant energy scale is the Rydberg (R) – Z2R. In addition, there are some relativistic effects which may need to be considered. Most important is the spin-orbit interaction: µ Hˆ = B σ (v V (r )) (2) SO − c2 i · i × ∇ i Xi (µB is the Bohr magneton, vi is the velocity, and V (ri) is the electrostatic potential at 2 3 2 ri as obtained from HˆNR). In an isolated atom this term is o(α R) for H and o(Z α R) for a heavy atom (inner-shell electrons) (produces fine structure). The (electron-electron) magnetic dipole interaction is of the same order as HˆSO. The (electron-nucleus) hyperfine interaction is down relative to Hˆ by a factor µ /µ 10−3, and the nuclear dipole-dipole SO n B ∼ interaction by a factor (µ /µ )2 10−6. -
Phys 446: Solid State Physics / Optical Properties Lattice Vibrations
Solid State Physics Lecture 5 Last week: Phys 446: (Ch. 3) • Phonons Solid State Physics / Optical Properties • Today: Einstein and Debye models for thermal capacity Lattice vibrations: Thermal conductivity Thermal, acoustic, and optical properties HW2 discussion Fall 2007 Lecture 5 Andrei Sirenko, NJIT 1 2 Material to be included in the test •Factors affecting the diffraction amplitude: Oct. 12th 2007 Atomic scattering factor (form factor): f = n(r)ei∆k⋅rl d 3r reflects distribution of electronic cloud. a ∫ r • Crystalline structures. 0 sin()∆k ⋅r In case of spherical distribution f = 4πr 2n(r) dr 7 crystal systems and 14 Bravais lattices a ∫ n 0 ∆k ⋅r • Crystallographic directions dhkl = 2 2 2 1 2 ⎛ h k l ⎞ 2πi(hu j +kv j +lw j ) and Miller indices ⎜ + + ⎟ •Structure factor F = f e ⎜ a2 b2 c2 ⎟ ∑ aj ⎝ ⎠ j • Definition of reciprocal lattice vectors: •Elastic stiffness and compliance. Strain and stress: definitions and relation between them in a linear regime (Hooke's law): σ ij = ∑Cijklε kl ε ij = ∑ Sijklσ kl • What is Brillouin zone kl kl 2 2 C •Elastic wave equation: ∂ u C ∂ u eff • Bragg formula: 2d·sinθ = mλ ; ∆k = G = eff x sound velocity v = ∂t 2 ρ ∂x2 ρ 3 4 • Lattice vibrations: acoustic and optical branches Summary of the Last Lecture In three-dimensional lattice with s atoms per unit cell there are Elastic properties – crystal is considered as continuous anisotropic 3s phonon branches: 3 acoustic, 3s - 3 optical medium • Phonon - the quantum of lattice vibration. Elastic stiffness and compliance tensors relate the strain and the Energy ħω; momentum ħq stress in a linear region (small displacements, harmonic potential) • Concept of the phonon density of states Hooke's law: σ ij = ∑Cijklε kl ε ij = ∑ Sijklσ kl • Einstein and Debye models for lattice heat capacity. -
Chapter 3 Bose-Einstein Condensation of an Ideal
Chapter 3 Bose-Einstein Condensation of An Ideal Gas An ideal gas consisting of non-interacting Bose particles is a ¯ctitious system since every realistic Bose gas shows some level of particle-particle interaction. Nevertheless, such a mathematical model provides the simplest example for the realization of Bose-Einstein condensation. This simple model, ¯rst studied by A. Einstein [1], correctly describes important basic properties of actual non-ideal (interacting) Bose gas. In particular, such basic concepts as BEC critical temperature Tc (or critical particle density nc), condensate fraction N0=N and the dimensionality issue will be obtained. 3.1 The ideal Bose gas in the canonical and grand canonical ensemble Suppose an ideal gas of non-interacting particles with ¯xed particle number N is trapped in a box with a volume V and at equilibrium temperature T . We assume a particle system somehow establishes an equilibrium temperature in spite of the absence of interaction. Such a system can be characterized by the thermodynamic partition function of canonical ensemble X Z = e¡¯ER ; (3.1) R where R stands for a macroscopic state of the gas and is uniquely speci¯ed by the occupa- tion number ni of each single particle state i: fn0; n1; ¢ ¢ ¢ ¢ ¢ ¢g. ¯ = 1=kBT is a temperature parameter. Then, the total energy of a macroscopic state R is given by only the kinetic energy: X ER = "ini; (3.2) i where "i is the eigen-energy of the single particle state i and the occupation number ni satis¯es the normalization condition X N = ni: (3.3) i 1 The probability -
Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas
VOLUME 87, NUMBER 3 PHYSICAL REVIEW LETTERS 16JULY 2001 Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas Maziar Nekovee,1,* W. M. C. Foulkes,1 and R. J. Needs2 1The Blackett Laboratory, Imperial College, Prince Consort Road, London SW7 2BZ, United Kingdom 2Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom (Received 31 July 2000; published 25 June 2001) We use the variational quantum Monte Carlo method to calculate the density-functional exchange- correlation hole nxc, the exchange-correlation energy density exc, and the total exchange-correlation energy Exc of several strongly inhomogeneous electron gas systems. We compare our results with the local density approximation and the generalized gradient approximation. It is found that the nonlocal contributions to exc contain an energetically significant component, the magnitude, shape, and sign of which are controlled by the Laplacian of the electron density. DOI: 10.1103/PhysRevLett.87.036401 PACS numbers: 71.15.Mb, 71.10.–w, 71.45.Gm The Kohn-Sham density-functional theory (DFT) [1] rs 2a0 (approximately the same as for Al). The strong shows that it is possible to calculate the ground-state prop- density modulations were one dimensional and periodic, erties of interacting many-electron systems by solving only with a roughly sinusoidal profile. Three different modula- 0 0 one-electron Schrödinger-like equations. The results are tion wave vectors q # 2.17kF were investigated, where kF exact in principle, but in practice it is necessary to ap- is the Fermi wave vector corresponding to n0. The strong proximate the unknown exchange-correlation (XC) energy variation of n͑r͒ on the scale of the inverse local Fermi ͓ ͔ 21 2 21͞3 functional, Exc n , which expresses the many-body effects wave vector kF͑r͒ ͓3p n͑r͔͒ results in a strik- ͑ ͒ in terms of the electron density n r . -
High Pressure Band Structure, Density of States, Structural Phase Transition and Metallization in Cds
Chemical and Materials Engineering 5(1): 8-13, 2017 http://www.hrpub.org DOI: 10.13189/cme.2017.050102 High Pressure Band Structure, Density of States, Structural Phase Transition and Metallization in CdS J. Jesse Pius1, A. Lekshmi2, C. Nirmala Louis2,* 1Rohini College of Engineering, Nagercoil, Kanyakumari District, India 2Research Center in Physics, Holy Cross College, India Copyright©2017 by authors, all rights reserved. Authors agree that this article remains permanently open access under the terms of the Creative Commons Attribution License 4.0 International License Abstract The electronic band structure, density of high pressure studies due to the development of different states, metallization and structural phase transition of cubic designs of diamond anvil cell (DAC). With a modern DAC, zinc blende type cadmium sulphide (CdS) is investigated it is possible to reach pressures of 2 Mbar (200 GPa) using the full potential linear muffin-tin orbital (FP-LMTO) routinely and pressures of 5 Mbar (500 GPa) or higher is method. The ground state properties and band gap values achievable [3]. At such pressures, materials are reduced to are compared with the experimental results. The fractions of their original volumes. With this reduction in equilibrium lattice constant, bulk modulus and its pressure inter atomic distances; significant changes in bonding and derivative and the phase transition pressure at which the structure as well as other properties take place. The increase compounds undergo structural phase transition from ZnS to of pressure means the significant decrease in volume, which NaCl are predicted from the total energy calculations. The results in the change of electronic states and crystal structure. -
First Principles Investigation Into the Atom in Jellium Model System
First Principles Investigation into the Atom in Jellium Model System Andrew Ian Duff H. H. Wills Physics Laboratory University of Bristol A thesis submitted to the University of Bristol in accordance with the requirements of the degree of Ph.D. in the Faculty of Science Department of Physics March 2007 Word Count: 34, 000 Abstract The system of an atom immersed in jellium is solved using density functional theory (DFT), in both the local density (LDA) and self-interaction correction (SIC) approxima- tions, Hartree-Fock (HF) and variational quantum Monte Carlo (VQMC). The main aim of the thesis is to establish the quality of the LDA, SIC and HF approximations by com- paring the results obtained using these methods with the VQMC results, which we regard as a benchmark. The second aim of the thesis is to establish the suitability of an atom in jellium as a building block for constructing a theory of the full periodic solid. A hydrogen atom immersed in a finite jellium sphere is solved using the methods listed above. The immersion energy is plotted against the positive background density of the jellium, and from this curve we see that DFT over-binds the electrons as compared to VQMC. This is consistent with the general over-binding one tends to see in DFT calculations. Also, for low values of the positive background density, the SIC immersion energy gets closer to the VQMC immersion energy than does the LDA immersion energy. This is consistent with the fact that the electrons to which the SIC is applied are becoming more localised at these low background densities and therefore the SIC theory is expected to out-perform the LDA here. -
Lecture 24. Degenerate Fermi Gas (Ch
Lecture 24. Degenerate Fermi Gas (Ch. 7) We will consider the gas of fermions in the degenerate regime, where the density n exceeds by far the quantum density nQ, or, in terms of energies, where the Fermi energy exceeds by far the temperature. We have seen that for such a gas μ is positive, and we’ll confine our attention to the limit in which μ is close to its T=0 value, the Fermi energy EF. ~ kBT μ/EF 1 1 kBT/EF occupancy T=0 (with respect to E ) F The most important degenerate Fermi gas is 1 the electron gas in metals and in white dwarf nε()(),, T= f ε T = stars. Another case is the neutron star, whose ε⎛ − μ⎞ exp⎜ ⎟ +1 density is so high that the neutron gas is ⎝kB T⎠ degenerate. Degenerate Fermi Gas in Metals empty states ε We consider the mobile electrons in the conduction EF conduction band which can participate in the charge transport. The band energy is measured from the bottom of the conduction 0 band. When the metal atoms are brought together, valence their outer electrons break away and can move freely band through the solid. In good metals with the concentration ~ 1 electron/ion, the density of electrons in the electron states electron states conduction band n ~ 1 electron per (0.2 nm)3 ~ 1029 in an isolated in metal electrons/m3 . atom The electrons are prevented from escaping from the metal by the net Coulomb attraction to the positive ions; the energy required for an electron to escape (the work function) is typically a few eV. -
Lecture Notes for Quantum Matter
Lecture Notes for Quantum Matter MMathPhys c Professor Steven H. Simon Oxford University July 24, 2019 Contents 1 What we will study 1 1.1 Bose Superfluids (BECs, Superfluid He, Superconductors) . .1 1.2 Theory of Fermi Liquids . .2 1.3 BCS theory of superconductivity . .2 1.4 Special topics . .2 2 Introduction to Superfluids 3 2.1 Some History and Basics of Superfluid Phenomena . .3 2.2 Landau and the Two Fluid Model . .6 2.2.1 More History and a bit of Physics . .6 2.2.2 Landau's Two Fluid Model . .7 2.2.3 More Physical Effects and Their Two Fluid Pictures . .9 2.2.4 Second Sound . 12 2.2.5 Big Questions Remaining . 13 2.3 Curl Free Constraint: Introducing the Superfluid Order Parameter . 14 2.3.1 Vorticity Quantization . 15 2.4 Landau Criterion for Superflow . 17 2.5 Superfluid Density . 20 2.5.1 The Andronikoshvili Experiment . 20 2.5.2 Landau's Calculation of Superfluid Density . 22 3 Charged Superfluid ≈ Superconductor 25 3.1 London Theory . 25 3.1.1 Meissner-Ochsenfeld Effect . 27 3 3.1.2 Quantum Input and Superfluid Order Parameter . 29 3.1.3 Superconducting Vortices . 30 3.1.4 Type I and Type II superconductors . 32 3.1.5 How big is Hc ............................... 33 4 Microscopic Theory of Bosons 37 4.1 Mathematical Preliminaries . 37 4.1.1 Second quantization . 37 4.1.2 Coherent States . 38 4.1.3 Multiple orbitals . 40 4.2 BECs and the Gross-Pitaevskii Equation . 41 4.2.1 Noninteracting BECs as Coherent States . -
Ab Initio Molecular Dynamics of Water by Quantum Monte Carlo
Ab initio molecular dynamics of water by quantum Monte Carlo Author: Ye Luo Supervisor: Prof. Sandro Sorella A thesis submitted for the degree of Doctor of Philosophy October 2014 Acknowledgments I would like to acknowledge first my supervisor Prof. Sandro Sorella. During the years in SISSA, he guided me in exploring the world of QMC with great patience and enthusiasm. He's not only a master in Physics but also an expert in high performance computing. He never exhausts new ideas and is always advancing the research at the light speed. For four years, I had an amazing journey with him. I would like to appreciate Dr. Andrea Zen, Prof. Leonardo Guidoni and my classmate Guglielmo Mazzola. I really learned a lot from the collaboration on various projects we did. I would like to thank Michele Casula and W.M.C. Foulkes who read and correct my thesis and also give many suggestive comments. I would like to express the gratitude to my parents who give me unlimited support even though they are very far from me. Without their unconditional love, I can't pass through the hardest time. I feel very sorry for them because I went home so few times in the previous years. Therefore, I would like to dedicate this thesis to them. I remember the pleasure with my friends in Trieste who are from all over the world. Through them, I have access to so many kinds of food and culture. They help me when I meet difficulties and they wipe out my loneliness by sharing the joys and tears of my life. -
Chapter 13 Ideal Fermi
Chapter 13 Ideal Fermi gas The properties of an ideal Fermi gas are strongly determined by the Pauli principle. We shall consider the limit: k T µ,βµ 1, B � � which defines the degenerate Fermi gas. In this limit, the quantum mechanical nature of the system becomes especially important, and the system has little to do with the classical ideal gas. Since this chapter is devoted to fermions, we shall omit in the following the subscript ( ) that we used for the fermionic statistical quantities in the previous chapter. − 13.1 Equation of state Consider a gas ofN non-interacting fermions, e.g., electrons, whose one-particle wave- functionsϕ r(�r) are plane-waves. In this case, a complete set of quantum numbersr is given, for instance, by the three cartesian components of the wave vector �k and thez spin projectionm s of an electron: r (k , k , k , m ). ≡ x y z s Spin-independent Hamiltonians. We will consider only spin independent Hamiltonian operator of the type ˆ 3 H= �k ck† ck + d r V(r)c r†cr , �k � where thefirst and the second terms are respectively the kinetic and th potential energy. The summation over the statesr (whenever it has to be performed) can then be reduced to the summation over states with different wavevectork(p=¯hk): ... (2s + 1) ..., ⇒ r � �k where the summation over the spin quantum numberm s = s, s+1, . , s has been taken into account by the prefactor (2s + 1). − − 159 160 CHAPTER 13. IDEAL FERMI GAS Wavefunctions in a box. We as- sume that the electrons are in a vol- ume defined by a cube with sidesL x, Ly,L z and volumeV=L xLyLz. -
Quantum Monte Carlo Methods on Lattices: the Determinantal Approach
John von Neumann Institute for Computing Quantum Monte Carlo Methods on Lattices: The Determinantal Approach Fakher F. Assaad published in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, Lecture Notes, J. Grotendorst, D. Marx, A. Muramatsu (Eds.), John von Neumann Institute for Computing, Julich,¨ NIC Series, Vol. 10, ISBN 3-00-009057-6, pp. 99-156, 2002. c 2002 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentioned above. http://www.fz-juelich.de/nic-series/volume10 Quantum Monte Carlo Methods on Lattices: The Determinantal Approach Fakher F. Assaad 1 Institut fur¨ Theoretische Physik III, Universitat¨ Stuttgart Pfaffenwaldring 57, 70550 Stuttgart, Germany 2 Max Planck Institute for Solid State Research Heisenbergstr. 1, 70569, Stuttgart, Germany E-mail: [email protected] We present a review of the auxiliary field (i.e. determinantal) Quantum Monte Carlo method applied to various problems of correlated electron systems. The ground state projector method, the finite temperature approach as well as the Hirsch-Fye impurity algorithm are described in details. It is shown how to apply those methods to a variety of models: Hubbard Hamiltonians, periodic Anderson model, Kondo lattice and impurity problems, as well as hard core bosons and the Heisenberg model. An introduction to the world-line method with loop upgrades as well as an appendix on the Monte Carlo method is provided.