Liquid helium the prototypic quantum fluid • A helium atom is an elementary particle. A weakly interacting hard sphere. First electronic excitation is 230,000 K. • Interatomic potential is known more accurately than any other atom because electronic excitations are so high. • Two isotopes: • 3He (fermion: antisymmetric trial function, spin 1/2) • 4He (boson: symmetric trial function, spin zero) Ceperley PIMC for bosons 2 Helium phase diagram • Because interaction is so weak helium does not crystallize at low temperatures. Quantum exchange effects are important • Both isotopes are quantum fluids and become superfluids below a critical temperature. "2 • One of the goals of computer H! 2 V (R) = −∑ ∇i + simulation is to understand these i 2mi states, and see how they differ from "2 classical liquids starting from non- λ ≡ relativistic Hamiltonian: 2m i Ceperley PIMC for bosons 3 Path Integral explanation of Boson superfluidity • Exchange can occur when thermal wavelength is greater than interparticle spacing k T ≤ h2 ρ2/d / m B • Localization in a solid or glass can prevent exchange. • Macroscopic exchange (long permutation cycles) is the underlying phenomena leading to: – Phase transition: bump in specific heat: entropy of long cycles – Superfluidity: winding paths – Offdiagonal long range order --momentum condensation separation of cut ends – Absence of excitations (gaps) • Some systems exhibit some but not all of these features. • Helium is not the only superfluid. (2001 Nobel Prize for BEC) Ceperley PIMC for bosons 4 Superfluidity: Two-Fluid Model Landau Two-Fluid Model: ρ = ρ + ρ superfluid: n s – irrotational, aviscous fluid. Does not couple to boundaries because of the absence of states. normal fluid: roton – created by thermal excitations of superfluid and density gradients. phonon ω Andronikashvili Experiment: ξ normal fluid between disks rotates rigidly with system viscous penetration depth 2ν ξ = ν : kinematic viscosity ρω ω: angular velocity Two-fluid model is phenomenological -- what happens on a microscopic scale? Ceperley PIMC for bosons 5 Imaginary Time Path Integrals Ceperley Intro to Path Integral MC 6 The thermal density matrix ˆ HEφφααα= • Find exact many-body 2 −β E eigenstates of H. (;RRe ) () α ρβ= ∑ φα • Probability of α occupying state α is -β Hˆ ˆ e operator notation exp(-βEα) ρβ = off-diagonal density matrix: • All equilibrium * E properties can be ρβφφ(,RR ';)= (')() R Re−β α calculated in terms of ∑ αα thermal o-d density α matrix ρβ(RR , '; )≥ 0 (without statistics) • Convolution theorem relates high ρββ(,RR121 ;+= 2 ) temperature to lower = dR'ρβρβ ( R , R '; ) ( R ', R ; ) temperature. ∫ 11 22 ˆˆˆ or with operators: eee-(ββ12+ )HHH= - β 1 - β 2 Ceperley Intro to Path Integral MC 7 Trotter’s formula (1959) ! ! • We can use the effects of operators ρˆ = e−β (T +V ) separately as long as we take small enough time steps. ! ! M ρˆ = lim ⎡e−τ T e−τ V ⎤ M→∞ ⎣ ⎦ • M is number of time slices. / M • τ is the “time-step” τ = β • We now have to evaluate the density matrix for potential and kinetic matrices by themselves: ! −3/2 2 −τ T −(r−r ') /4λτ • Do by FT’s r e r ' = (4πλτ ) e ! • V is “diagonal” r e−τ V r ' = δ (r − r ')e−τV (r ) • Error at finite n is roughly: τ 2 comes from communtator − ⎡⎤TVˆˆ, e 2 ⎣⎦ Ceperley Intro to Path Integral MC 8 Using this for the density matrix. • We sample the distribution: M M − S(R ,R ;τ ) − S(R ,R ;τ ) ∑ i i+1 ∑ i i+1 e i=1 / Z with Z = dR ...dR e i=1 ∫ 1 M Where the “primitive” link action is: 3N (R − R )2 S(R ,R ;t) ln 4 0 1 τ V(R ) V(R ) 0 1 = − ( πλτ ) + + ⎣⎡ 0 + 1 ⎦⎤ 2 4λτ 2 • Similar to a classical integrand where each particle turns into a “polymer.” – K.E. is spring term holding polymer together. – P.E. is inter-polymer potential. • Trace implies R1=Rm+1 ð closed or ring polymers Ceperley Intro to Path Integral MC 10 “Distinguishable” particles • Each atom is a ring polymer; an exact representation of a quantum wavepacket in imaginary time. • Trace picture of 2D helium. The dots represent the “start” of the path (all points are equivalent) • The lower the real temperature, the longer the “string” and the more spread out the wavepacket. Ceperley Intro to Path Integral MC 11 Quantum statistics • For quantum many-body problems, not all states are allowed: allowed are totally symmetric or antisymmetric. Statistics are the origin of BEC, superfluidity, lambda transition. • Use permutation operator to project out the correct states: N! P! f (R) 1 f (PR) = ∑ N ! P=1 M N! − S(R ,R ) ∑ i i+1 1 i=1 Z = N ! dR1...dR Me ∑ ∫ P=1 • Means the path closes on itself with a permutation. R1=PRM+1 • Too many permutations to sum over; we must sample them. • PIMC task: sample path { R1,R2,…RM and P} with Metropolis Monte Carlo (MCMC) using “action”, S, to accept/reject. Ceperley PIMC for bosons 12 Exchange picture • Average by sampling over all paths and over connections. • Trial moves involve reconnecting paths differently. • At the superfluid transition a “macroscopic” permutation appears. • This is reflection of bose condensation within PIMC. Ceperley PIMC for bosons 13 T=2.5K T=1K Normal “atomic” state “entangled” liquid Ceperley PIMC for bosons 22 ENERGY SPECIFIC HEAT Bose statistics have a small • Characteristic λ shape effect on the energy when permutations become Below 1.5K 4He is in the macroscopic ground state. • Finite size effects cause rounding above transition 3N 1 E = V + cycles + (r − c )⋅∇ V 2β 2 i i i Kinetic term becomes smaller because Ncycle<N. Springs stretched more. Ceperley PIMC for bosons 24 Superfluidity and PIMC rotating disks: 4He Andronikashvili’s expt (1946) (ρs + ρN ≡ ρ) • We define superfluidity as a linear response to a velocity perturbation (the energy needed to rotate the system) “NCRI=nonclassical rotational inertia” ρs I dF =1− = 2 ρ Ic dω ω=0 • To evaluate with Path Integrals, we use the Hamiltonian in rotating frame: ˆ ˆ ˆ Hω = H0 −ωLz β ρ 1 ˆ ˆ s 1 dt Lˆ e−(β−t)H0 Lˆ e−tH0 = − ∫ z z ρ Ic 0 2 ρ 2m A z s = ρ β λ I A = signed area of imaginary-time paths c Ceperley PIMC for bosons 26 Winding numbers in periodic boundary conditions • Distort annulus N β dr (t) • The area becomes the winding W = ∑∫ dt i (average center of mass velocity) i 1 dt = 0 • The superfluid density is now estimated as: 2 ρ W s = ρ 2λβN • Exact linear response formula. (analogous to relation between χ ~<M2> for Ising model. • Relates topological property of paths to dynamical response. Explains why superfluid is “protected.” • Imaginary time dynamics is related to real time response. • How the paths are connected is more important than static correlations. Ceperley PIMC for bosons 27 Superfluidity in pure Droplets 2m A2 • 64 atom droplet goes into the ρ z s = superfluid state in ρ β λ Ic temperature range 1K <T <2K. NOT A PHASE TRANSITION! • But almost completely superfluid at 0.4K (according Bulk to response criteria.) experiment • Superfluidity of small droplets recently verified. Sindzingre et al 1990 Droplet Ceperley PIMC for bosons 29 Bose condensation • BEC is the macroscopic occupation of a single quantum state (e.g. momentum distribution in the bulk liquid). d 3rd 3s n = exp(−ik(r − s))n(r,s) k ∫ (2π )3V • The one particle density matrix is defined in terms of open paths: V n(r,s) = dr ...dr r,r ...r e−β H s,r ...r ∫ 2 N 2 N 2 N Q • We cannot calculate n(r,s) on the diagonal. We need one open path, which can then exchange with others. • Condensate fraction is probability of the ends being widely separated versus localized. ODLRO (off-diagonal long range order) (The FT of a constant is a delta function.) • The condensate fraction gives the linear response of the system to another superfluid. Ceperley PIMC for bosons 55 Comparison with experiment Single particle density matrix Condensate fraction Neutron scattering cross Ceperley PIMC forsection bosons 58 Dictionary of the Quantum-Classical Isomorphism Properties of a quantum system are mapped into properties of the fictitious polymer system Attention: some words have opposite meanings. Quantum Classical Bose condensation Delocalization of ends Boson statistics Joining of polymers Exchange frequency Free energy to link polymers Free energy Free energy Imaginary velocity Bond vector Kinetic energy Negative spring energy Momentum distribution FT of end-end distribution Particle Ring polymer Potential energy Iso-time potential Superfluid state Macroscopic polymer Temperature Polymer length Ceperley PIMC for bosons 67 Some current applications of PIMC • Helium 4: – “supersolid,” – Vortices – Droplets – Metastable high pressure liquid • 2D and 3D electron gas: – Phase diagram – stripes – Disorder – Polarization • Hydrogen H2O at high pressure and temperature • Vortex arrays • Pairing in dilute atom gases of fermions • BEC in atom trap experiments • Liquid metals near their critical point Ceperley PIMC for bosons 68 .