1#********************************************************* 2#Calculation mode, general variables. 3#********************************************************* 4 5#CalculationMode = opt_control 6#CalculationMode = td 7CalculationMode = gs 8#ExtraStates = 3 9 10fromScratch = yes 11 12TheoryLevel = independent_particles 13ExperimentalFeatures = yes 14SpinComponents = spinors 15 16 17#********************************************************* 18#Material parameters (In our case, the GaAs semiconductor) 19# 20# MISSING: Some references to justify these values 21#********************************************************* 22#Effective mass (in m_0 units) 23meff = 0.067 24#dielectric constant (in epsilon_0 units) 25epsilon = 13.1800003 26#Gyromagnetic factor (no units) 27gfactor = -0.44 28 29 30# About units, some reminders: 31# 32# In the following, [M] stands for "mass", [L] for "length", 33# [T] form "time", [E] for "energy", and "[EF]" for "electromagnetic field". 34# The relation between effective atomic units (e.a.u.) and atomic units 35# (a.u.) is given by: 36# 37# e.a.u.[M] = meff a.u.[M] 38# e.a.u.[L] = (epsilon/meff) a.u.[L] 39# e.a.u.[T] = (epsilon^2/meff) a.u.[T] 40# e.a.u.[E] = (meff/epsilon^2) a.u.[E] 41# e.a.u.[EF] = (meff^4/epsilon^5) a.u.[EF] 42# 43# So, for example, to transform x a0 into effective atomic units of length, 44# multiply x by meff/epsilon 45# 46# To transform x Ha into effective atomic units of energy, 47# multiply x by (epsilon^2/meff) 48# 49# To transform x hbar/Ha into effectie atomic of time, 50# multiply x by (meff/epsilon^2) 51# 52# Regarding the units of electromagnetic field, it is good to remember that 53# 1 a.u.[EF] = 5.14220652e11 V/m 54# 55# Regarding the magnetic field: 56# 1Tesla corresponds to 5.8300355916580818e-4 a.u.[EF] 57# So to transform x Tesla into effective atomic units of electromagnetic 58# field, multiply x by 5.8300355916580818e-4 * sqrt(epsilon^5/meff^4) 59# However, due to the reasons explained in 02-fock-darwin.04-ground_state.inp, 60# one must divide the result by sqrt(epsilon). 61# Also, one must multiply the gyromagnetic ratio by meff. 62 63 64#********************************************************* 65#Confining potential 66# 67# MISSING: References with typical values for confining 68# potentials. 69#********************************************************* 70omega_Ha = 0.001 * ( 1e3 / 27211.384) 71omega = omega_Ha * (epsilon^2/meff) 72 73#These parameters are for the Q-ring 74#v0 = 0.2 * ( 1e3 / 27211.384) * (epsilon^2/meff) 75#d0 = 0.960634589 76 77%Species 78"potential" | species_user_defined | potential_formula | "0.5*omega^2*r^2" | valence | 1 79% 80 81%Coordinates 82"potential" | 0 | 0 83% 84 85 86#********************************************************* 87#Grid 88#********************************************************* 89 90Dimensions = 2 91BoxShape = sphere 92Radius = 20.0 93Spacing = 1.0 94 95#********************************************************* 96#External Magnetic field 97# 98# MISSING: Reference with typical magnetic fields used in 99# experiments or calculations. 100#********************************************************* 101 102# We need to multiply the true gyromagnetic factor by meff 103GyroMagneticRatio = gfactor * meff 104 105# This i the magnetic field, in teslas: 106mag_tesla = 1.0 107# Now we convert to atomic units: 108mag_au = mag_tesla * (1.0/1715.25539471980586102447) 109# Now we convert to effective atomic units: 110mag_effau = mag_au * sqrt(epsilon^5) / (meff^2) 111# And now we divide by sqrt(epsilon): 112mag = mag_effau / sqrt(epsilon) 113 114%StaticMagneticField 1150 | 0 | mag 116% 117 118 119#********************************************************* 120#Rashba SOI parameter 121# 122# MISSING: References with typical values for the Rashba 123# spin orbit coupling. 124#********************************************************* 125 126# First, we express lambda in meV*nm 127lambda_mevnm = 0.05 * ( 1.0e2 ) 128# Then, we transform it into Ha * a0 129lambda_haa0 = lambda_mevnm * 0.00069446161 130# And then, to (Ha*) * (a0*) 131lambda = lambda_haa0 * (epsilon^2/meff) * (meff/epsilon) 132RashbaSpinOrbitCoupling = lambda 133 134 135#********************************************************* 136#Eigensolver parameters 137#********************************************************* 138EigenSolver = cg 139#EigenSolverTolerance = 1.0e-6 140 141 142#********************************************************* 143# Laser field parameters 144# 145# MISSING: Typical electric field amplitudes in experiments. 146# It may come from currents in the semiconductor, or it may 147# be the electric field of an incoming laser. 148# 149# MISSING: Typical frequencies of those laser fields. 150#********************************************************* 151#------------------------------------------ 152# Initial guess 153#------------------------------------------ 154 155# Amplitude of the lser field 156# For example, 1000 V/m = 1000 * 1.94469046723545440170e-10 a.u.[EF] = 157# 1000 * 2.785113504876579447118e-5 e.a.u.[EF] 158 159%TDExternalFields 160electric_field | 1 | 1 | 0 | 0.0 | "envelope_function" 161% 162# Defining the initial laser pulse in this way we make sure that it is 163# compatible with the representation. 164%TDFunctions 165"envelope_function" | tdf_from_expr | "ampl*sin((2*pi/stime)*1*t)" 166% 167 168 169#------------------------------------------ 170# To check the optimal run 171#------------------------------------------ 172 173#%TDExternalFields 174#electric_field | 1 | 1 | 0 | 0.0 | "envelope_function" 175#% 176#%TDFunctions 177#"envelope_function" | tdf_from_file | "./opt-control/laser.bestJ1/cp" 178#% 179 180 181#********************************************************* 182# Output 183#********************************************************* 184#Output = wfs + potential 185#OutputFormat = plane_z + axis_x 186#TDOutput = laser + spin 187 188 189 190