We need a generic/base schema concept for method sections that can accommodate electronic response, propagator, and equation-of-motion methods across both materials and molecular/solid-state electronic-structure theory.
This should cover, for example:
- Green's-function and self-energy methods, e.g.
GW, DMFT
- Linear-response and real-time methods, e.g.
TDDFT
- Two-particle / electron-hole response methods, e.g.
BSE
- Molecular post-HF response or propagator methods, e.g.
EOM-CC, LR-CC, ADC, response CI
The goal is to describe the method/formalism used to compute response-related quantities, while keeping this distinct from the response-function properties stored in outputs.
Brainstorm sketch
class BaseResponseFunction(ModelMethodElectronic):
"""
Base section for methods that compute electronic response, excitation
properties, spectra, or quasiparticle corrections through a response,
propagator, Green's-function, or equation-of-motion formalism.
"""
response_formalism = Quantity(
type=MEnum(
'linear_response',
'real_time',
'equation_of_motion',
'greens_function',
'polarization_propagator',
'sum_over_states',
)
)
representation_domain = Quantity(
type=MEnum(
'frequency',
'time',
'imaginary_time',
'matsubara_frequency',
'state_space',
)
)
....
We need a generic/base schema concept for method sections that can accommodate electronic response, propagator, and equation-of-motion methods across both materials and molecular/solid-state electronic-structure theory.
This should cover, for example:
GW,DMFTTDDFTBSEEOM-CC,LR-CC,ADC, response CIThe goal is to describe the method/formalism used to compute response-related quantities, while keeping this distinct from the response-function properties stored in outputs.
Brainstorm sketch