Many-body Green’s Functions • • • • • Propagating electron or hole interacts with other e-/h+ Interactions modify (renormalize) electron or hole energies Interactions produce finite lifetimes for electrons/holes (quasi-particles) Spectral function consists of quasi-particle peaks plus ‘background’ Quasi-particles well defined close to Fermi energy • MBGF defined by iG(r, t, r ' , t' ) o T ψ̂ H (r, t)ψ̂ H (r ' , t' ) o i.e. correlatio n function of field operator averaged over exact Heisenberg ground state, o Many-body Green’s Functions • • • • • Space-time interpretation of Green’s function (x,y) are space-time coordinates for the endpoints of the Green’s function Green’s function drawn as a solid, directed line from y to x Non-interacting Green’s function Go represented by a single line Interacting Green’s Function G represented by a double or thick single line y x Add particle Go(x,y) Remove particle t’ t > t’ y,t’ time o ψ̂ H (x, t)ψ̂ (y, t' ) o (t t' ) H x y Remove particle G(x,y) y,t’ Add particle t t’ > t x,t time o ψ̂ H (y, t' )ψ̂ H (x, t) o (t' t) x,t Many-body Green’s Functions • Lehmann Representation (F 72 M 372) physical significance of G iG(r, t, r ' , t' ) o T ψ̂ H (r, t)ψ̂ H (r ' , t' ) o exact Heisenberg ground state, o exact Heisenberg state, n , any particle number n n 1 unit operator in occupation number formalism iG(r, t, r ' , t' ) o ψ̂ H (r, t)ψ̂ H (r ' , t' ) o (t t' ) - o ψ̂ H (r ' , t' )ψ̂ H (r, t) o (t' t) o ψ̂ H (r, t)ψ̂ H (r ' , t' ) o o ψ̂ H (r, t) n n ψ̂ H (r ' , t' ) o o e iĤt ψ̂S (r )e -iĤt n n e iĤt'ψ̂S (r ' )e -iĤt' o -i(E n - E o )(t - t') o ψ̂S (r ) n n ψ̂S (r ' ) o -iE n t iE t o e iĤt e o o e e-iĤt n e n Many-body Green’s Functions • Lehmann Representation (physical significance of G) iG(r, t, r ' , t' ) o T ψ̂ H (r, t)ψ̂ H (r ' , t' ) o iG(r, t, r ' , t' ) o ψ̂S (r ) n n ψ̂S (r ' ) o e o ψ̂S (r ' ) n n ψ̂S (r ) o e -i(E n - E o )(t - t') (t t' ) - i(E n - E o )(t - t') (t' t) iG(r, r ' , ) i d(t - t' )G( r, t, r ' , t' )e i (t t') o ψ̂S n n ψ̂S o ε ( E n E o ) iδ n̂ dr ψ̂S (r )ψ̂S (r ) o ψ̂S n n ψ̂S o ε ( E n E o ) iδ n̂ψ̂S o ( N 1)ψ̂S o ψ̂S o reduces particle number in o by one Many-body Green’s Functions • Lehmann Representation (physical significance of G) S S o ψ̂S n n ψ̂ o n ψ̂ o 2 connects N and N 1 particle states E n ( N 1) E o ( N) E n ( N 1) E o ( N 1) E o ( N 1) E o ( N) E n ( N 1) E o ( N) E n ( N 1) E o ( N 1) S o ψ̂ n n ψ̂S o o ψ̂S n 2 connects N and N 1 particle states E n ( N 1) E o ( N) E n ( N 1) E o ( N 1) E o ( N 1) E o ( N) E n ( N 1) E o ( N) E n ( N 1) E o ( N 1) Many-body Green’s Functions • • • • Lehmann Representation (physical significance of G) Poles occur at exact N+1 and N-1 particle energies Ionisation potentials and electron affinities of the N particle system Plus excitation energies of N+1 and N-1 particle systems • Connection to single-particle Green’s function 0 is the single - particle (non - interactin g) ground state iG o (r, t, r ' , t' ) 0 ψ̂ H (r, t)ψ̂ H (r ' , t' ) 0 (t t' ) ψ m (r )ψ*n (r ' ) 0 ĉ m (t) ĉ n (t' ) 0 (t t' ) m, n unocc ψ n (r)ψ*n (r' )e -i n (t -t') (t t' ) 0 ĉ m ĉ n 0 mn n unoccupied n Sum limited to unoccupied states as ĉ n 0 0 for states below F Many-body Green’s Functions • Gell-Mann and Low Theorem (F 61, 83) • Expectation value of Heisenberg operator over exact ground state expressed in terms of evolution operators and the operator in question in interaction picture and ground state of non-interacting system o o Ô H (t) o o o i n t Û I (t,0) n! o Û I (, t)Ô I (t) Û I (t,- ) o o Û I (,-) o t t 0 0 0 Many - Body Green' s Function iG(r, t, r ' , t' ) dt1 dt 2 ... dt nT Ĥ I (t1 )Ĥ I (t 2 )...Ĥ I (t n ) Te o T ψ̂ H (r, t)ψ̂ H (r ' , t' ) o o | o t i dt'Ĥ I (t') 0 F 57 Many-body Green’s Functions • Perturbative Expansion of Green’s Function (F 83) iG( x, y ) 1 o Û I , o o Û I , o n 0 • • • • • • • i n dt n 0 i n dt n! n! - - - 1 - 1 dt ... dt 2 - dt ... dt T Ĥ (t ) Ĥ (t )... Ĥ (t ) ψ̂ ( x ) ψ̂ ( y ) o 2 n o I 1 I 2 I n n o T Ĥ I (t 1 )Ĥ I (t 2 )...Ĥ I (t n ) o - Expansion of the numerator and denominator carried out separately Each is evaluated using Wick’s Theorem Denominator is a factor of the numerator Only certain classes of (connected) contractions of the numerator survive Overall sign of contraction determined by number of neighbour permutations n = 0 term is just Go(x,y) x, y are compound space and time coordinates i.e. x ≡ (x, y, z, tx) Many-body Green’s Functions • Fetter and Walecka notation for field operators (F 88) ψ̂(x) ψ̂ ( ) (x) ψ̂ (-) (x) â b̂ () (-) ψ̂ (x) ψ̂ (x) ψ̂ (x) â b̂ ψ̂ ( ) (x)ψ̂ ( ) (y ) iG o (x, y ) t x t y ââ 0 x ψ̂ ( ) (x)ψ̂ ( ) (y ) 0 x iG o (x, y ) t t t x ty ty t y - b̂b̂ ψ̂ ψ̂ ψ̂ ( ) ψ̂ ( ) ψ̂ ( ) ψ̂ (-) â b̂ â b̂ â â â b̂ b̂â b̂b̂ â â â b̂ b̂â b̂b̂ 0 ψ̂ ψ̂ 0 similarly ψ̂ψ̂ 0 Many-body Green’s Functions • Nonzero contractions in numerator of MBGF ψ̂ (r )ψ̂ (r ' )ψ̂(r ' )ψ̂(r )ψ̂(x)ψ̂ (y ) (1) ψ̂ (r )ψ̂ (r ' )ψ̂(r ' )ψ̂(r )ψ̂(x)ψ̂ (y ) (2) ψ̂ (r )ψ̂ (r ' )ψ̂(r ' )ψ̂(r )ψ̂(x)ψ̂ (y ) (3) ψ̂ (r )ψ̂ (r ' )ψ̂(r ' )ψ̂(r )ψ̂(x)ψ̂ (y ) (4) ψ̂ (r )ψ̂ (r ' )ψ̂(r ' )ψ̂(r )ψ̂(x)ψ̂ (y ) (5) ψ̂ (r )ψ̂ (r ' )ψ̂(r ' )ψ̂(r )ψ̂(x)ψ̂ (y ) (6) (-1)3 (i)3v(r,r’)Go(r’,r) Go(r,r’) Go(x,y) (-1)4(i)3v(r,r’)Go(r,r) Go(r’,r’) Go(x,y) (-1)5(i)3v(r,r’)Go(x,r) Go(r’,r’) Go(r,y) (-1)4(i)3v(r,r’)Go(r’,r) Go(x,r’) Go(r,y) (-1)6(i)3v(r,r’)Go(x,r) Go(r,r’) Go(r’,y) (-1)7(i)3v(r,r’)Go(r,r) Go(x,r’) Go(r’,y) Many-body Green’s Functions x • Nonzero contractions -(i)3v(r,r’)Go(r’,r) Go(r,r’) Go(x,y) (1) r +(i)3v(r,r’)Go(r,r) Go(r’,r’) Go(x,y) (2) y x (1) y (2) x -(i)3v(r,r’)Go(x,r) Go(r’,r’) Go(r,y) x (3) r’ r +(i)3v(r,r’)Go(r’,r) Go(x,r’) Go(r,y) (3) y x x (4) (5) (6) (5) y r r’ r r’ -(i)3v(r,r’)Go(r,r) Go(x,r’) Go(r’,y) r’ r (4) y +(i)3v(r,r’)Go(x,r) Go(r,r’) Go(r’,y) r’ r r’ y (6) Many-body Green’s Functions • Nonzero contractions in denominator of MBGF • Disconnected diagrams are common factor in numerator and denominator ψ̂ (r )ψ̂ (r ' )ψ̂(r ' )ψ̂(r ) (7) ψ̂ (r )ψ̂ (r ' )ψ̂(r ' )ψ̂(r ) (8) r (-1)3(i)2v(r,r’)Go(r’,r) Go(r,r’) (-1)4(i)2v(r,r’)Go(r,r) Go(r’,r’) r’ r r’ (7) (8) Numerator = [ 1 + + +…]x[ Denominator = 1 + + +… + + +…] Many-body Green’s Functions • Expansion in connected diagrams (i) iG( x, y ) dt ... dt T [ Ĥ (t ) ... Ĥ (t ) ψ̂ ( x ) ψ̂ (y )] o 1 m o 1 1 1 m m 0 m! iG(x, y) = • • • • • + + connected +… Some diagrams differ in interchange of dummy variables These appear m! ways so m! term cancels Terms with simple closed loop contain time ordered product with equal times These arise from contraction of Hamiltonian where adjoint operator is on left Terms interpreted as iG o (x, x) t 'limt o T ψ̂(x, t)ψ̂ (x, t' ) o o ψ̂ (x)ψ̂(x) o ρ o (x) non - interactin g charge density Many-body Green’s Functions • Rules for generating Feynman diagrams in real space and time (F 97) • (a) Draw all topologically distinct connected diagrams with m interaction lines and 2m+1 directed Green’s functions. Fermion lines run continuously from y to x or close on themselves (Fermion loops) • (b) Label each vertex with a space-time point x = (r,t) • (c) Each line represents a Green’s function, Go(x,y), running from y to x • (d) Each wavy line represents an unretarded Coulomb interaction • (e) Integrate internal variables over all space and time • (f) Overall sign determined as (-1)F where F is the number of Fermion loops • (g) Assign a factor (i)m to each mth order term • (h) Green’s functions with equal time arguments should be interpreted as G(r,r’,t,t+) where t+ is infinitesimally ahead of t • Exercise: Find the 10 second order diagrams using these rules Many-body Green’s Functions • Feynman diagrams in reciprocal space • • • • • For periodic systems it is convenient to work in momentum space Choose a translationally invariant system (homogeneous electron gas) Green’s function depends on x-y, not x,y G(x,y) and the Coulomb potential, V, are written as Fourier transforms 4-momentum is conserved at vertices q2 q3 d 4k ik .( xy ) G( x, y ) G(k )e 4 q1 2 v( q) d(r - r ' ) v( r, r ' )e -iq.(r r ') d 4k d 3kd k.x k.x - t Fourier Transforms 4 d xe iq1.x -iq2 .x -iq3.x e e 2 4 q1 q 2 q3 4-momentum Conservation Many-body Green’s Functions • Rules for generating Feynman diagrams in reciprocal space • (a) Draw all topologically distinct connected diagrams with m interaction lines and 2m+1 directed Green’s functions. Fermion lines run continuously from y to x or close on themselves (Fermion loops) • (b) Assign a direction to each interaction • (c) Assign a directed 4-momentum to each line • (d) Conserve 4-momentum at each vertex • (e) Each interaction corresponds to a factor v(q) • (f) Integrate over the m internal 4-momenta • (g) Affix a factor (i)m/(2)4m(-1)F • (h) A closed loop or a line that is linked by a single interaction is assigned a factor ei Go(k,) Equation of Motion for the Green’s Function • Equation of Motion for Field Operators (from Lecture 2) iG(r, t, r ' , t' ) i o T ψ̂ H (r, t)ψ̂ H (r ' , t' )o o o ψ̂ H ψ̂ H , Ĥ H ĥ(r )ψ̂ H (r ) t for Ĥ H dr1ψ̂ H (r1 )ĥ(r1 )ψ̂ H (r1 ) 1 i ψ̂ H ψ̂ H , Ĥ H dr2 ψ̂ H (r2 ) ψ̂ H (r2 )ψ̂ H (r ) t r r2 for Ĥ H 1 2 d r d r ψ̂ ( r ) ψ̂ 1 2 H 1 H (r2 ) 1 ψ̂ H (r2 )ψ̂ H (r1 ) r1 r2 Equation of Motion for the Green’s Function • Equation of Motion for Field Operators i ψ̂ H (r, t) ψ̂ H (r, t), Ĥ H (r, t) e iĤt ψ̂S , Ĥ S e iĤt t e iĤt ĥ(r )ψ̂(r ) e iĤt e iĤt dr2 ψ̂ (r2 ) ĥ(r, t)ψ̂ H (r, t) dr2 ψ̂ H (r2 , t) 1 ψ̂(r2 )ψ̂(r ) e iĤt r r2 1 ψ̂ H (r2 , t)ψ̂ H (r, t) r r2 1 i ĥ ( r , t) ψ̂ ( r , t) d r ψ̂ ( r , t) ψ̂ H (r2 , t)ψ̂ H (r, t) 2 H 2 t H r r2 Equation of Motion for the Green’s Function • Differentiate G wrt first time argument iG( x, t, y , t' ) o T ψ̂ H (x, t), ψ̂ H (y , t' ) o i G( x, t, y , t' ) o ψ̂ H (x, t)ψ̂ H (y , t' ) (t - t' ) - ψ̂ H (y , t' ) ψ̂ H (x, t) (t'-t) o t t t o ψ̂ H (x, t) ψ̂ (x, t) ψ̂ H (y , t' ) (t - t' ) - ψ̂ H (y , t' ) H (t'-t) o t t o ψ̂ H (x, t)ψ̂ H (y , t' ) (t - t' ) - -ψ̂ H (y , t' )ψ̂ H (x, t) (t - t' ) o o ψ̂ H (x, t) ψ̂ (x, t) ψ̂ H (y , t' ) (t - t' ) - ψ̂ H (y , t' ) H (t'-t) o t t ψ̂ (y , t' ) o ψ̂ H (x, t), ψ̂ H (y , t' ) o (t - t' ) o H (x, t), ψ̂ H o (t - t' ) o | o (x - y ) (t - t' ) Equation of Motion for the Green’s Function • Differentiate G wrt first time argument i G( x, t, y , t' ) iĥ o ψ̂ H (x, t)ψ̂ H (y , t' ) (t - t' ) - ψ̂ H (y , t' )ψ̂ H (x, t) (t'-t) o t 1 i dr1 o ψ̂ H (r1 , t)ψ̂ H (r1 , t)ψ̂ H (x, t)ψ̂ H (y , t' ) (t - t' ) o x r1 1 i dr1 o - ψ̂ H (y , t' )ψ̂ H (r1 , t)ψ̂ H (r1 , t)ψ̂ H (x, t) (t'-t) o x r1 (x - y ) (t - t' ) 1 iĥ iG( x, y ) i dr1 o T ψ̂ H (r1 , t)ψ̂ H (r1 , t)ψ̂ H (x, t)ψ̂ H (y , t' ) o r r1 (x - y ) (t - t' ) 1 i ĥ G( x , t, y , t' ) i d r T ψ̂ ( r , t) ψ̂ ( r , t) ψ̂ ( x , t) ψ̂ 1 o H 1 H 1 H H ( y , t' ) o x r1 t (x - y ) (t - t' ) Equation of Motion for the Green’s Function • Evaluate the T product using Wick’s Theorem dr1 1 o T ψ̂ H (r1 , t)ψ̂ H (r1 , t)ψ̂ H (x, t)ψ̂ H (y, t' ) o connected x r1 • Lowest order terms ψ̂ H (r1 , t)ψ̂ H (r1 , t)ψ̂ H (x, t)ψ̂ H (y, t' ) x r1 (i)2v(x,r1)Go(x,r1) Go(r1,y) y (9) x ψ̂ H (r1 , t)ψ̂ H (r1 , t)ψ̂ H (x, t)ψ̂ H (y, t' ) • • • • r1 (i)2v(x,r1)Go(r1,r1) Go(x,y) Diagram (9) is the Hartree-Fock exchange potential x Go(r1,y) Diagram (10) is the Hartree potential x Go(x,y) y Diagram (9) is conventionally the first term in the self-energy Diagram (10) is included in Ho in condensed matter physics (10) Equation of Motion for the Green’s Function • One of the next order terms in the T product d1d2dr1 1 1 ψ̂ H (1)ψ̂ H (2)ψ̂ H (2)ψ̂ H (1)ψ̂ H (r1 )ψ̂ H (r1 )ψ̂ H (x)ψ̂ H (y) 1 - 2 x - r1 x (i)3v(1,2) v(x,r1)Go(1,x) Go(r1,2) Go(2,r1) Go(1,y) • The full expansion of the T product can be written exactly as dx' S(x, x' )G o (x' , y ) S is the self - energy r1 S(x,1) 1 2 Go(1,y) y (11) x' is a dummy variable (1 in this diagram) At higher orders some diagrams are repeated and others are unique Unique diagrams cannot be cut into two by cutting a single Go line This distinctio n divides higher order diagrams into proper and improper diagrams. The latter are generated by iterating proper diagrams Equation of Motion for the Green’s Function • • • • • The proper self-energy S* (F 105, M 181) The self-energy has two arguments and hence two ‘external ends’ All other arguments are integrated out Proper self-energy terms cannot be cut in two by cutting a single Go First order proper self-energy terms S*(1) x x’ x (9) • Hartree-Fock exchange term x’ (10) r 1 Hartree (Coulomb) term Exercise: Find all proper self-energy terms at second order S*(2) Equation of Motion for the Green’s Function • Equation of Motion for G and the Self Energy 1 i dr1 o T ψ̂ H (r1 )ψ̂ H (r1 )ψ̂ H (x)ψ̂ H (y ) o i dx' (x, x' )G o (x' , y ) x r1 (1) (1) (direct) (1) (exchange ) (1) (direct)( x, x' ) dr1 1 (x x' )G o (r1 , r1 ) VH (x, x' ) x'r1 Convention in condensed matter physics is to put (1) (direct) in Ĥ o (x, x' ) (x, x' ) VH (x, x' ) i ĥ VH G( x, y ) i dx' (x, x' )G o (x' , y ) (x - y ) t x, y , r1 time dependence suppressed here (x, x' ) is the exchange - correlatio n potential Equation of Motion for the Green’s Function • Dyson’s Equation and the Self Energy i ĥ VH G( x, y ) i dx' (x, x' )G o (x' , y ) (x - y ) t Equation of Motion for G for interactin g system i ĥ VH G o (x, y ) (x - y ) t Equation of Motion for Go for non - interactin g system ( Ĥ Ĥ o incl. VH ) G( x, y ) G o (x, y ) dx'dx' ' G o (x, x' ) (x' , x' ' )G o (x' ' , y ) Dyson' s Equation Equation of Motion for the Green’s Function • Integral Equation for the Self Energy The self - energy S and the proper self energy S* are related by S(x, x' ) S* (x, x' ) dx' 'dx' ' ' S* (x, x' ' )G o (x' ' , x' ' ' )S(x' ' ' , x' ) i.e. improper (repeated) terms in the self energy generated by iterating the proper self energy S S* S*G o S* S*G o S*G o S* ... Compare dx' S(x, x' )G o (x' , y ) and * d x ' S (x, x' )G( x' , y ) using G G o G o SG o and S S* S*G o S SG o S * G o S * G o S * G o S * G o S * G o S * G o S *G S *G o S *G o S *G o S *G o S *G o S *G o Hence we may replace SG o by S*G in Dyson' s equation Equation of Motion for the Green’s Function • Dyson’s Equation (F 106) G( x, y ) G o (x, y ) dx'dx' ' G o (x, x' )S* (x' , x' ' )G( x' ' , y ) G( x, y ) G o (x, y ) dx'dx' ' G o (x, x' )S(x' , x' ' )G o (x' ' , y ) G(x,y) = S(x’,x’’)= • • • • • = + + + +… +… In general, S* is energy-dependent and non-Hermitian Both first order terms in S are energy-independent Quantum Chemistry: first order self energy terms included in Ho Condensed matter physics: only ‘direct’ first order term is in Ho Single-particle band gap in solids strongly dependent on ‘exchange’ term Evaluation of the Single Loop Bubble • One of the 10 second order diagrams for the self energy • The first energy dependent term in the self-energy • Evaluate for homogeneous electron gas (M 170) , q , k-q , ℓ , q d 3q d 2 i G ( k q , ) ( i V( q )) x , ℓ+q o 3 2 2 d 3 d x (-1).2. iG o ( , ) iG o ( q , ) 3 2 2 , ℓ , ℓ+q i o (q, ) o iG o G o Wick' s Theorem i o i G o G o iG oiG o 2 Evaluation of the Single Loop Bubble • Polarisation bubble: frequency integral over d 2 iG o (, ) iG o ( q, ) i i iG o (, ) iG o ( q, ) i q i • Integrand has poles at = ℓ - i and = - + ℓ+q + i • The polarisation bubble depends on q and • There are four possibilities for ℓ and q kF q kF kF q kF kF q kF kF q kF y q i x i kF q kF Evaluation of the Single Loop Bubble • Integral may be evaluated in either half of complex plane Anti clockwise Upper half plane - semicircle in upper half plane 2i residues lim d d rei i i 1 y 2 r 2 rei rei r 0 q i 1 x f(z) i z a z b 1 kF q kF residue f(z) at z a a b i i residue for pole at q i i q i i 2 q i i i 2 q i Evaluation of the Single Loop Bubble • From Residue Theorem d 2i 1 i G ( , ) i G ( q , ) o 2 o 2 q i i q i • Exercise: Obtain this result by closing the contour in the lower half plane Evaluation of the Single Loop Bubble • Polarisation bubble: continued d iG o (, ) iG o ( q, ) • For 2 kF q kF kF q kF • Both poles in same half plane • Close contour in other half plane to obtain zero in each case • Exercise: For • Show that kF q kF d i i G ( , ) i G ( q , ) o 2 o q i d 3 2i d 3 2i i o (q, ) 2 3 q i 2 3 q i • And that i oA kF q kF i oB kF q kF Evaluation of the Single Loop Bubble , q • Self Energy , k-q , ℓ , ℓ+q , q d 3 d d 3q d 2 iG o ( , ) iG o ( q , ) iG o (k q, )(iV(q)) S -2 3 3 2 2 2 2 i d 3q d B A 2 (q, ) i ) , q ( i )) q V( i ( o o 3 2 2 ε k q i k q i d 3q d 2 A i ) q V( S o (q, ) 3 ε k q i k q 2 2 A d 3q 2 3 kF 2i i d 3 d 2 2 3 2 V(q) ε k q i k q ε q ε i poles at ε k q i k q and ε q ε i k q must be k F otherwise both poles in lower half plane q kF Evaluation of the Single Loop Bubble • Self Energy: continued 2i i residue at ε k q i ε k q i ε q ε i 2 kF , q kF , k -q kF ε ε q ε k q i d 3q i S 2i 2 3 A 1 d 3 2 2 3 V(q) ε ε q ε k q i kF , q kF , k q kF d 3q iS 2i 2 3 B 1 d 3 2 2 3 V(q) ε ε q ε k q i kF , q kF , k q kF Self energy is energy and wave vector dependent Evaluation of the Single Loop Bubble • Real and Imaginary Parts 1 a i a i a 2 a 1 1 Re P 2 a a i a 1 Im (a ) 2 a a i ( x ) lim0 / from lecture 1 2 2 x • Quasiparticle lifetime t diverges as energies approach the Fermi surface d 3q Re( S ) 2 P 2 3 A d 3q Im( S ) 2 2 3 A d 3 1 2 V( q ) 2 3 ε ε q ε k q d 3 2 V( q ) ε ε q ε k q 2 3 t 1 Im( S A ) ε F 2