Skip to content

Bug fixes in excitonradiativelifetimes.py #91

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
mrf1g12 wants to merge 5 commits into
base: bug-fixes
Choose a base branch
from
Open

Bug fixes in excitonradiativelifetimes.py #91

Changes from all commits
Commits
Show all changes
5 commits
Select commit Hold shift + click to select a range
e2e7f21
bugfixes
mrf1g12 Feb 9, 2026
6107f9f
bugfixes
mrf1g12 Feb 9, 2026
e750d41
bugfixes
mrf1g12 Feb 10, 2026
ba06fe3
bugfixes
mrf1g12 Feb 10, 2026
94fd29f
bugfixes
mrf1g12 Feb 10, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
58 changes: 35 additions & 23 deletions yambopy/bse/excitonradiativelifetimes.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -60,7 +60,7 @@ def get_exciton_dipole(state, blongdir, ylat, ydip, yexc, _cache={}):



def get_radiative_lifetime_3D_iso(T,state,ylat,ydip,yexc,Meff,eps):
def get_radiative_lifetime_3D_iso(T,state,ylat,ydip,yexc,Meff,eps,shiftE=0):
"""
Function to compute the radiative lifetime tau_S(T) of a single exciton state for *isotropic* 3D materials.

Expand All @@ -72,6 +72,7 @@ def get_radiative_lifetime_3D_iso(T,state,ylat,ydip,yexc,Meff,eps):
* yexc: BSE database, YamboExcitonDB
* Meff: exciton effective mass in electron rest mass (m_e) units.
* eps: material's relative optical dielectric constant
* shiftE: rigid shift of exciton energies. Default: shift=0 eV

Output
* Radiative lifetime of exciton state in seconds
Expand All @@ -83,7 +84,7 @@ def get_radiative_lifetime_3D_iso(T,state,ylat,ydip,yexc,Meff,eps):
Omega = ylat.lat_vol #Bohr**3

muS2 = get_exciton_dipole(state,[1,1,1],ylat,ydip,yexc) # Bohr**2
ES = np.real(yexc.eigenvalues[state]) # eV
ES = np.real(yexc.eigenvalues[state])+shiftE # eV

Meff_eV = Meff*m_e # eV

Expand All @@ -94,7 +95,7 @@ def get_radiative_lifetime_3D_iso(T,state,ylat,ydip,yexc,Meff,eps):
return 1/(prefactor*dipole_factor*T_factor)


def get_radiative_lifetime_3D_aniso(T,state,ylat,ydip,yexc,Meff,eps):
def get_radiative_lifetime_3D_aniso(T,state,ylat,ydip,yexc,Meff,eps,shiftE=0):
"""
Function to compute the radiative lifetime tau_S(T) of a single exciton state for *anisotropic* (uniaxial) 3D materials.

Expand All @@ -106,6 +107,7 @@ def get_radiative_lifetime_3D_aniso(T,state,ylat,ydip,yexc,Meff,eps):
* yexc: BSE database, YamboExcitonDB
* Meff: 2 element list: exciton effective masses in electron rest mass (m_e) units in-plane, out-of-plane: [Meff_xy, Meff_z]
* eps: 2 element list: material's relative optical dielectric constants in-plane, out-of-plane: [eps_xy, eps_z]
* shiftE: rigid shift of exciton energies. Default: shift=0 eV

Output
* Radiative lifetime of exciton state in seconds
Expand All @@ -120,7 +122,7 @@ def get_radiative_lifetime_3D_aniso(T,state,ylat,ydip,yexc,Meff,eps):

muS2_xy = get_exciton_dipole(state,[1,1,0],ylat,ydip,yexc) # Bohr**2
muS2_z = get_exciton_dipole(state,[0,0,1],ylat,ydip,yexc) # Bohr**2
ES = np.real(yexc.eigenvalues[state]) # eV
ES = np.real(yexc.eigenvalues[state])+shiftE # eV

Meff_xy_eV = Meff[0]*m_e # eV
Meff_z_eV = Meff[1]*m_e # eV
Expand All @@ -136,7 +138,7 @@ def get_radiative_lifetime_3D_aniso(T,state,ylat,ydip,yexc,Meff,eps):



def get_radiative_lifetime_2D(T,state,ylat,ydip,yexc,Meff,eps=1):
def get_radiative_lifetime_2D(T,state,ylat,ydip,yexc,Meff,eps=1,dip_dir=[1,1,0],shiftE=0):
"""
Function to compute the radiative lifetime tau_S(T) of a single exciton state for 2D materials.

Expand All @@ -147,7 +149,9 @@ def get_radiative_lifetime_2D(T,state,ylat,ydip,yexc,Meff,eps=1):
* ydip: dipoles database, YamboDipolesDB
* yexc: BSE database, YamboExcitonDB
* Meff: exciton effective mass in electron rest mass (m_e) units.
* eps: environment dielectric constant. Default: eps=1, vacuum
* eps: environment dielectric constant. Default: eps=1, vacuum.
* dip_dir: orientation of the dipole moments. Default: [1,1,0] in the xy plane.
* shiftE: rigid shift of exciton energies. Default: shift=0 eV

Output
* Radiative lifetime of exciton state in seconds
Expand All @@ -159,8 +163,8 @@ def get_radiative_lifetime_2D(T,state,ylat,ydip,yexc,Meff,eps=1):
lat = ylat.lat
A = np.cross(lat[0],lat[1])[2] # Bohr**2

muS2 = get_exciton_dipole(state,[1,1,0],ylat,ydip,yexc) # Bohr**2
ES = np.real(yexc.eigenvalues[state]) # eV
muS2 = get_exciton_dipole(state,dip_dir,ylat,ydip,yexc) # Bohr**2
ES = np.real(yexc.eigenvalues[state])+shiftE # eV

Meff_eV = Meff*m_e # eV

Expand All @@ -171,7 +175,7 @@ def get_radiative_lifetime_2D(T,state,ylat,ydip,yexc,Meff,eps=1):
return 1/(prefactor*gamma0_factor*T_factor) # seconds


def get_radiative_lifetime_1D(T,state,ylat,ydip,yexc,Meff,eps=1):
def get_radiative_lifetime_1D(T,state,ylat,ydip,yexc,Meff,eps=1,dip_dir=[0,0,1],shiftE=0):
"""
Function to compute the radiative lifetime tau_S(T) of a single exciton state for 1D materials.

Expand All @@ -182,7 +186,9 @@ def get_radiative_lifetime_1D(T,state,ylat,ydip,yexc,Meff,eps=1):
* ydip: dipoles database, YamboDipolesDB
* yexc: BSE database, YamboExcitonDB
* Meff: exciton effective mass in electron rest mass (m_e) units.
* eps: environment dielectric constant. Default: eps=1, vacuum
* eps: environment dielectric constant. Default: eps=1, vacuum.
* dip_dir: orientation of the dipole moments. Default: [0,0,1] along z.
* shiftE: rigid shift of exciton energies. Default: shift=0 eV

Output
* Radiative lifetime of exciton state in seconds
Expand All @@ -192,10 +198,10 @@ def get_radiative_lifetime_1D(T,state,ylat,ydip,yexc,Meff,eps=1):
raise ValueError("Meff and eps must be floats")

lat = ylat.lat
Lz = lat[2]
Lz = lat[2,2]

muS2 = get_exciton_dipole(state,[0,0,1],ylat,ydip,yexc) # Bohr**2
ES = np.real(yexc.eigenvalues[state]) # eV
muS2 = get_exciton_dipole(state,dip_dir,ylat,ydip,yexc) # Bohr**2
ES = np.real(yexc.eigenvalues[state])+shiftE # eV

Meff_eV = Meff*m_e # eV

Expand All @@ -206,7 +212,7 @@ def get_radiative_lifetime_1D(T,state,ylat,ydip,yexc,Meff,eps=1):
return 1/(prefactor*gamma0_factor*T_factor) # seconds


def get_radiative_lifetime_0D(state,ylat,ydip,yexc,eps=1):
def get_radiative_lifetime_0D(state,ylat,ydip,yexc,eps=1,shiftE=0):
"""
Function to compute the radiative lifetime tau_S(T) of a single exciton state for 0D materials.

Expand All @@ -216,6 +222,7 @@ def get_radiative_lifetime_0D(state,ylat,ydip,yexc,eps=1):
* ydip: dipoles database, YamboDipolesDB
* yexc: BSE database, YamboExcitonDB
* eps: environment dielectric constant. Default: eps=1, vacuum
* shiftE: rigid shift of exciton energies. Default: shift=0 eV.

Output
* Radiative lifetime of exciton state in seconds
Expand All @@ -225,7 +232,7 @@ def get_radiative_lifetime_0D(state,ylat,ydip,yexc,eps=1):
raise ValueError("eps must be float")

muS2 = get_exciton_dipole(state,[1,1,1],ylat,ydip,yexc) # Bohr**2
ES = np.real(yexc.eigenvalues[state]) # eV
ES = np.real(yexc.eigenvalues[state])+shiftE # eV

gamma0_factor = np.sqrt(eps)*(ES/ha2ev)**3*muS2
prefactor = 4*np.pi/(3*speed_of_light**3)/autime2s
Expand All @@ -234,7 +241,7 @@ def get_radiative_lifetime_0D(state,ylat,ydip,yexc,eps=1):



def average_lifetime(Trange,states,ylat,ydip,yexc,dimension,Meff=None,eps=None):
def average_lifetime(Trange,states,ylat,ydip,yexc,dimension,Meff=None,eps=None,dip_dir=None,shiftE=0):
"""
Function to compute the material's exciton radiative lifetime thermally averaged on the exciton states `states`.

Expand All @@ -248,28 +255,33 @@ def average_lifetime(Trange,states,ylat,ydip,yexc,dimension,Meff=None,eps=None):
- '3D' or '3D_iso' for isotropic 3D bulk systems
- '3D_aniso' for anisotropic (uniaxial) 3D bulks
- '2D', '1D', '0D' for lower-dimensional systems
* Meff: exciton effective mass. Needed by 3D, 2D, 1D calculations.
* eps: environment dielectric constant.
* dip_dir: dipole orientation. Needed by 2D and 1D calculations.
* shiftE: rigid shift of exciton energies. Default: shift=0 eV.

Output
* Array of averaged radiative lifetime with length as Trange in input
"""

ES = np.real(yexc.eigenvalues)+shiftE
DeltaE = ES-ES[states[0]]

if dimension in ['3D','3D_iso']:
gammas = np.array([1/get_radiative_lifetime_3D_iso(Trange,state,ylat,ydip,yexc,Meff,eps) for state in states])
gammas = np.array([np.exp(-DeltaE[state]/(kb*Trange))/get_radiative_lifetime_3D_iso(Trange,state,ylat,ydip,yexc,Meff,eps,shiftE) for state in states])
elif dimension=='3D_aniso':
gammas = np.array([1/get_radiative_lifetime_3D_aniso(Trange,state,ylat,ydip,yexc,Meff,eps) for state in states])
gammas = np.array([np.exp(-DeltaE[state]/(kb*Trange))/get_radiative_lifetime_3D_aniso(Trange,state,ylat,ydip,yexc,Meff,eps,shiftE) for state in states])
elif dimension=='2D':
gammas = np.array([1/get_radiative_lifetime_2D(Trange,state,ylat,ydip,yexc,Meff,eps) for state in states])
gammas = np.array([np.exp(-DeltaE[state]/(kb*Trange))/get_radiative_lifetime_2D(Trange,state,ylat,ydip,yexc,Meff,eps,dip_dir,shiftE) for state in states])
elif dimension=='1D':
gammas = np.array([1/get_radiative_lifetime_1D(Trange,state,ylat,ydip,yexc,Meff,eps) for state in states])
gammas = np.array([np.exp(-DeltaE[state]/(kb*Trange))/get_radiative_lifetime_1D(Trange,state,ylat,ydip,yexc,Meff,eps,dip_dir,shiftE) for state in states])
elif dimension=='0D':
gammas = np.array([1/get_radiative_lifetime_0D(state,ylat,ydip,yexc,eps) for state in states])
gammas = np.array([np.exp(-DeltaE[state]/(kb*Trange))/get_radiative_lifetime_0D(state,ylat,ydip,yexc,eps,shiftE) for state in states])
else:
raise ValueError("dimension must be one of the following: '3D','3D_iso','3D_aniso', '2D', '1D', '0D'")

gamma_sum = np.sum(gammas,axis=0)

ES = np.real(yexc.eigenvalues)
DeltaE = ES-ES[states[0]]
normalize = np.array([np.exp(-DeltaE[state]/(kb*Trange)) for state in states])
normalize_sum = np.sum(normalize,axis=0)

Expand Down