Interacting Quantum Impurity Solver Toolkit
Cover
Team
Copyright
Dedication
Introduction
What's iQIST?
Motivation
Components
Features
Software architecture
Policy
Installation
Obtain
Uncompress
Directory structures
Compiling environment
Compiling system
Build iQIST at one step
Build iQIST at multiple steps
Build base library
Build application programming interfaces
Build quantum impurity solvers
Build applications
Build atomic eigenvalue problem solver
Build auxiliary tools
Build libraries for Fortran
Build modules for Python
Getting started
Configure your system
iQIST recipes
Prepare input files
Execute the codes
Monitor the codes
Profile the codes
Quantum Monte Carlo impurity solvers
How to choose suitable quantum impurity solvers?
Standard input files
solver.ctqmc.in
solver.hfqmc.in
solver.umat.in
solver.eimp.in
solver.anydos.in
solver.ktau.in
atom.cix
Standard output files
Terminal output
solver.green.dat
solver.weiss.dat
solver.hybri.dat
solver.grn.dat
solver.wss.dat
solver.hyb.dat
solver.sgm.dat
solver.hub.dat
solver.hist.dat
solver.prob.dat
solver.nmat.dat
solver.kmat.dat
solver.lmat.dat
solver.schi.dat
solver.sfom.dat
solver.ochi.dat
solver.ofom.dat
solver.twop.dat
solver.vrtx.dat
solver.pair.dat
solver.diag.dat
solver.kernel.dat
solver.status.dat
Parameters
isscf
issun
isspn
isbin
isort
issus
isvrt
isscr
ifast
itrun
nband
nspin
norbs
ncfgs
nzero
niter
lemax
legrd
chmax
chgrd
mkink
mstep
mfreq
nffrq
nbfrq
nfreq
nsing
ntime
nvect
nleja
npart
nflip
ntherm
nsweep
nwrite
nclean
nmonte
ncarlo
U
Uc
Uv
Jz
Js
Jp
lc
wc
mune
beta
part
alpha
Applications
DFT + DMFT
Ladder dual fermions
Atomic eigenvalue problem solver
Standard input files
atom.config.in
atom.cmat.in
atom.emat.in
atom.tmat.in
Standard output files
Terminal output
solver.umat.in
atom.fock.dat
atom.tmat.dat
atom.emat.dat
atom.umat.dat
atom.eigval.dat
atom.eigvec.dat
atom.sector.dat
atom.cix
Parameters
ibasis
ictqmc
icu
icf
isoc
nband
nspin
norbs
ncfgs
nmini
nmaxi
Uc
Uv
Jz
Js
Jp
Ud
Jh
mune
lambda
Auxiliary tools
Maximum entropy method
Stochastic analytical continuation
Analytical continuation for self-energy
Toolbox
toolbox/makechi
toolbox/makedos
toolbox/makekra
toolbox/makescr
toolbox/makesig
toolbox/makestd
toolbox/maketau
toolbox/makeups
Scripts
script/d_archive.sh
script/d_check.py
script/d_clean.py
script/d_cmp.py
script/d_sar.sh
script/d_trailing.sh
script/u_animator.py
script/u_atomic.py
script/u_ctqmc.py
script/u_hfqmc.py
script/u_reader.py
script/u_writer.py
Application programming interfaces
Fortran APIs
Explicit Fortran types
Fortran binding
Examples
Python APIs
Python binding
Examples
iQIST in action
Basic applications
Hello iQIST!
Mott metal-insulator transition
Advanced applications I: Complex systems
General Coulomb interaction
Spin-orbital coupling
Crystal field splitting
Retarded interaction and dynamical screening effect
Advanced applications II: Accurate measurement of physical observable
One-shot and self-consistent calculations
Data binning mode
Imaginary-time Green's function
Matsubara Green's function and self-energy function
Spin-spin correlation function and orbital-orbital correlation function
Two-particle Green's function and vertex function
Advanced applications III: Post-processing procedures
Analytical continuation for imaginary-time Green's function
Analytical continuation for Matsubara self-energy function
Practical exercises
Orbital-selective Mott transition in two-band Hubbard model
Orbital Kondo and spin Kondo effects in three-band Anderson impurity model
Library mode
Call iQIST from Fortran language
Call iQIST from Python language
Code validation
Successful stories
Inside iQIST
Basic theory and methods
Quantum impurity model
Principles of continuous-time quantum Monte Carlo algorithm
Hybridization expansion
Algorithms
Transition probability
Hubbard-Holstein model
Dynamical screening effect
Physical observable
Orthogonal polynomial representation
Kernel polynomial method
Improved estimator for the self-energy function
Fast matrix update
Good quantum number, subspace, and symmetry
Krylov subspace iteration
Newton-Leja polynomial interpolation
Truncation approximation
Lazy trace evaluation
Skip listing algorithm
Divide-and-conquer algorithm
Sparse matrix tricks
Delayed update algorithm
Atomic eigenvalue solver
Single particle basis
Spin-orbit coupling
Coulomb interaction matrix
Maximum entropy method
Stochastic analytical continuation
Codes
Development platform
Common service module library
Common service subroutine library
Fast Fourier transformation
Interpolation
Random number generators
Parallelization
A guide to the source codes of the CT-HYB components
How to add new parameter?
How to add new observable?
Appendix
Glossary
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Imaginary-time Green's function
Imaginary-time Green's function
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