Supplemental_For_Paper

Paper 86

Orbital and Charge Excitations as Fingerprints of an Orbital-Selective Mott Phase in the Block Magnetic State of BaFe₂Se₃,

ArXiv:XXXX.XXXXX(XXXX)

Item	Date	Description
A(k,w) groundstate Electron: A(k,w) orbital-a Hole: A(k,w) orbital-a c local operator cdagger local operator	July 28, 2018	Figure 2a: sample inputs for orbital resolved A(k,w) for orbital a. Orbitals 'b' and 'c' counterparts can also be done similarly. Step 1 - Running ground-state: ./dmrg -f AGS.inp -p 12 "nup?0,ndown?0,n?0" Step 2 - Calculating ground-state observables: ./observe -f AGS.inp onepoint,ss,nn Step 3 - Calculating Electron Aa(k,w): ./dmrg -f E_Akw_a.inp ':cd.txt,:c.txt' Step 4 - Calculating Hole Aa(k,w): ./dmrg -f H_Akw_a.inp ':cd.txt,:c.txt'
N(k,w) groundstate N(k,w) orbital-a n local operator	July 28, 2018	Figure 2c: sample inputs for orbital resolved N(k,w) for orbital a. Step 1 - Running ground-state: ./dmrg -f AGS.inp -p 12 "nup?0,ndown?0,n?0" Step 2 - Calculating ground-state observables: ./observe -f AGS.inp onepoint Step 3 - Using the ground-state local density (<n_i>) calculated by step 2, for each site, define operator n_i - <n_i> (filename: n$i.txt where $i is the site label) Step 4 - Calculating Na(k,w): ./dmrg -f Nkw_a.inp -p 12 ':n$.txt'
Lx(k,w) groundstate Lx(k,w) orbital-a Lx local operator Ly local operator Lz local operator	July 28, 2018	Figure 2e: sample inputs for Lx(k,w). The Ly and Lz counterparts can also be done similarly. Step 1 - Running ground-state: ./dmrg -f LGS.inp -p 12 Step 2 - Calculating Lx(k,w): ./dmrg -f Lkw_x.inp -p 12 ':Lx.txt,:Ly.txt,:Lz.txt'

Item

Date

Description

A(k,w) groundstate

Electron: A(k,w) orbital-a

Hole: A(k,w) orbital-a

c local operator

cdagger local operator

July 28, 2018

Figure 2a: sample inputs for orbital resolved A(k,w) for orbital a. Orbitals 'b' and 'c' counterparts can also be done similarly.

Step 1 - Running ground-state: ./dmrg -f AGS.inp -p 12 "nup?0,ndown?0,n?0"

Step 2 - Calculating ground-state observables: ./observe -f AGS.inp onepoint,ss,nn

Step 3 - Calculating Electron Aa(k,w): ./dmrg -f E_Akw_a.inp ':cd.txt,:c.txt'

Step 4 - Calculating Hole Aa(k,w): ./dmrg -f H_Akw_a.inp ':cd.txt,:c.txt'

N(k,w) groundstate

N(k,w) orbital-a

n local operator

July 28, 2018

Figure 2c: sample inputs for orbital resolved N(k,w) for orbital a.

Step 1 - Running ground-state: ./dmrg -f AGS.inp -p 12 "nup?0,ndown?0,n?0"

Step 2 - Calculating ground-state observables: ./observe -f AGS.inp onepoint

Step 3 - Using the ground-state local density (<n_i>) calculated by step 2, for each site, define operator n_i - <n_i> (filename: n$i.txt where $i is the site label)

Step 4 - Calculating Na(k,w): ./dmrg -f Nkw_a.inp -p 12 ':n$.txt'

July 28, 2018

Figure 2e: sample inputs for Lx(k,w). The Ly and Lz counterparts can also be done similarly.

Step 1 - Running ground-state: ./dmrg -f LGS.inp -p 12

Step 2 - Calculating Lx(k,w): ./dmrg -f Lkw_x.inp -p 12 ':Lx.txt,:Ly.txt,:Lz.txt'

Note

Note that in each dynamical run input file, there is a local operator provided that looks like
----------------------------
TSPOperator=raw
RAW_MATRIX
4 4
0 0 0 0
1 0 0 0
1 0 0 0
0 1 -1 0
FERMIONSIGN=-1
JMVALUES 1 1
AngularFactor=1
----------------------------
DMRG++ engine apply this operator onto the the ground-state and the operators that are given in the command-line arguement are measured (For example, in command ``./dmrg -f H_Akw_a.inp ':cd.txt,:c.txt''', the cdagger and c operators are measured in-situ). Therefore, when calculating different spectral function, one must add the correct operator in the inputfile and give the correct operator for the measurement.

CorrectionVectorEta=0.08
CorrectionVectorOmega=3.000

Above lines are used in the input file to specify the broadening η and a specific energy transfer ω of a spectral function. These can be changed by the user. Additionally, below lines are used the specify `apply operator at site 36 in loop 0'.

TSPSites 1 36
TSPLoops 1 0

For additional help, please consider the DMRG++ manual.

Resume

Paper 86

Note