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Green function in solid-state physics

GPU meeting

Shuxiang Yang
October 25, 2012

Outline

Introduction

Green function

Definition (mathematical and physical)

Properties

Diagrammatic approach to calculate G

Single-particle level

Two-particle level

Conclusion
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Introduction

Introduction

Physics research
Materials

Physics experiments
Modeling
Theoretical & numerical analysis

Sovle model
Interpret results
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Modeling

(Zhang and Rice, PRB 1988,


P.W. Anderson)

Models: Ising model, Heisenberg model, Hubbard model, etc.

2-D Hubbard model (quantum system model)


Simplest model able to capture the low energy physics of cuprates
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Solve the model

We need to solve the Schrodinger equation


for quantum system
Equation of motion

Note that the hamiltonian is time-independent, we can


separate the two variables as

Then we just need to solve a simpler equation

Solve the model

How to solve this equation

operator??

scalar

vector

It can be represented as a matrix if a basis is chosen

Four possible configurations per-site


(occupation number representation)

Number of configurations: 4^Nc


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Solve the model

Eigen-value and-vector problem

matrix

scalar

vector

Wave-function based

H: linear dimension: 4^Nc

Nc: number of sites (atoms), 10^23 for real materials

This puts a severe constraint on the solving of this equation


both in computational time and in memory
e.g. Nc=16, memory requirement for
wave function vector:16GB; Hamiltonian matrix: 7x1010GB !

We need a smarter way of solving this model

Outline

Introduction

Green function

Definition (mathematical and physical)

Properties

Diagrammatic approach to calculate G

Single-particle level

Two-particle level

Conclusion
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Green function in mathematics


Named after the British mathematical physicist George Green.

Inhomogeneous differential equation


Linear differential operator

examples:

Green function is defined as

George Green
(07/14/1793~03/31/1841)

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Green function in mathematics

Once the Green function is calculated,


the solution of equation
is
This can be checked by applying L on both sides and
using the definition of G

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Green function in physics

We only need the following replacement


Green function in physics is defined as (frequency space)

solution:

for the time space, it is

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Green function in physics

Formal definition in physics

Operator in the Heisenberg representation

Measurement

Other names
propagator, correlation function

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Physical meaning of Green function


Represents the phase accumulated when particles move

Green function

Self-energy

long-ranged
Short-ranged

Related by Dyson eq
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Different Green functions

Real time/frequency vs imaginary time/frequency

Real space vs momentum space

Single-particle vs two-particle

Homogeneous vs inhomogeneous system

...

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Examples of Green function

Bare (non-interacting) Green function

Dressed (interacting) Green function

self-energy

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Outline

Introduction

Green function

Definition (mathematical and physical)

Properties

Diagrammatic approach to calculate G

Single-particle level

Two-particle level

Conclusion
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Dyson equation

other forms:

Dyson equation

Taylor expansion

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Diagrammatic representation

Dyson equation
(1)
(2)
(3)
(1)

(2)

(3)

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Diagrammatic representation

Two elements:

Bare Green function


Contains frequency and dispersion information

Interaction:

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contains Coulomb interaction effect

Green function diagram examples

Question: how to generate and sum these diagrams efficiently?

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Self-consistent calculation
Approximation on
Green function
Approximation on
self-energy

Self-consistent
calculation

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Two-Particle Quantities

Scattering Process and Vertex

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Parquet Formalism

1-particle formalism + 2-particle formalism

Vector: G, T,

Rank-3 Tensor: , F, ,
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Hierarchy of Approximate Methods

HPC
needed
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Conclusion

Green function

Phase accumulated when particles move

A language to describe and a tool to solve physical system

Diagrammatic approach to sum up diagrams

Single-particle level

Two-particle level

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Thank you!
Questions??

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