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  Quanty - a quantum many body script language

Quanty - a quantum many body script language

M. W. Haverkort

February 19, 2016
Contents
1 Abstract
2 Download
3 Lua
4 Memory management
5 Parallelization
6 Basic components
 6.1 Basis
 6.2 Operators
 6.3 Wave-functions
 6.4 Expectation values
 6.5 Eigen-states
 6.6 Spectra
 6.7 Resonant spectra
 6.8 Fluorescence yield
7 Standard operators
 7.1 Orbital representations
  7.1.1 Spherical Harmonic (Y )
  7.1.2 Tesseral Harmonic (Z)
  7.1.3 Kubic Harmonic (K)
  7.1.4 Spin-orbit coupled states (J)
 7.2 Spin operators (S)
  7.2.1 Sx
  7.2.2 Sy
  7.2.3 Sz
  7.2.4 S2
  7.2.5 S+
  7.2.6 S-
 7.3 Angular momentum operators (L)
  7.3.1 Lx
  7.3.2 Ly
  7.3.3 Lz
  7.3.4 L2
  7.3.5 L+
  7.3.6 L-
 7.4 Total momentum operators (J)
  7.4.1 Jx
  7.4.2 Jy
  7.4.3 Jz
  7.4.4 J2
  7.4.5 J+
  7.4.6 J-
 7.5 Spin-orbit coupling (l.s)
 7.6 Coulomb repulsion
 7.7 Crystal-field
 7.8 Ligand-Field operator
  7.8.1 Onsite energy, Δ and U
 7.9 Operators for photon spectroscopy
  7.9.1 the p A term
  7.9.2 the A2 term
8 Tutorials
 8.1 Small programs, a quick start
  8.1.1 Operators as Matrices
  8.1.2 Eigenstates of Coulomb
  8.1.3 XAS
  8.1.4 Energy level diagram
 8.2 Introduction to Quanty
  8.2.10 Orbitals
  8.2.11 Operators
  8.2.12 Operators
  8.2.13 Wavefunctions
  8.2.14 Expectation values
  8.2.15 Eigenstates
 8.3 NiO Crystal Field
  8.3.20 Groundstate
  8.3.21 XAS L2,3
  8.3.22 Energy level diagram
  8.3.23 Temperature
  8.3.24 FY L2,3M45
  8.3.25 FY L2,3M1
  8.3.26 RIXS L2,3M45
  8.3.27 RIXS L2,3M1
  8.3.28 nIXS d - d
  8.3.29 NIXS L2,3
  8.3.30 Density Matrix Plot
 8.4 NiO Ligand Field
  8.4.40 Groundstate
  8.4.41 XAS L2,3
  8.4.42 Energy level diagram
 8.5 Connection to DFT
  8.5.50 H atom
 8.6 Model examples from physics
  8.6.60 Hubbard model on a dimer
  8.6.61 Harmonic Oscillator
9 Language Reference
 9.1 Constants
  9.1.1 PhysicalConstants
  9.1.2 EnergyUnits
 9.2 Functions
  9.2.1 CalculateBands()
  9.2.2 CalculateDOS()
  9.2.3 CalculateFermi()
  9.2.4 CalculateG()
  9.2.5 Chop()
  9.2.6 Clone()
  9.2.7 Conjugate()
  9.2.8 ConjugateTranspose()
  9.2.9 Copy()
  9.2.10 CreateClusterHamiltonian()
  9.2.11 CreateFluorescenceYield()
  9.2.12 CreateResonantSpectra()
  9.2.13 CreateSpectra()
  9.2.14 DensityMatrix()
  9.2.15 Eigensystem()
  9.2.16 EvolveToGroundstate()
  9.2.17 io.get()
  9.2.18 io.put()
  9.2.19 MeanFieldGroundState()
  9.2.20 NewOperator()
  9.2.21 NewTightBinding()
  9.2.22 NewWavefunction()
  9.2.23 PotentialExpandedOnClm()
  9.2.24 PlotBands()
  9.2.25 PlotBandsAndDOS()
  9.2.26 PlotDOS()
  9.2.27 PlotFermi()
  9.2.28 Rotate()
  9.2.29 Statistics()
  9.2.30 TimeEnd()
  9.2.31 TimePrint()
  9.2.32 TimeStart()
  9.2.33 Transpose()
  9.2.34 Verbosity()
 9.3 Objects
  9.3.1 Complex
  9.3.2 Operator
  9.3.3 Wavefunction
  9.3.4 Spectra
  9.3.5 TightBinding
Bibliography

 
 
   
 

 

 

 
 
© Maurits W. Haverkort