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Documentation: nomad-simulations

Many-Body Properties

Many-Body Properties¶

Purpose: Green's functions, self-energies, hybridization, quasiparticle weights, hopping matrices

Relationship map¶

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classDiagram
    class BaseGreensFunction
    class CrystalFieldSplitting
    class ElectronicGreensFunction
    class ElectronicSelfEnergy
    class Frequency
    class HoppingMatrix
    class HybridizationFunction
    class ImaginaryTime
    class MatsubaraFrequency
    class QuasiparticleWeight
    class Time
    class WignerSeitz
    BaseGreensFunction <|-- ElectronicGreensFunction
    BaseGreensFunction <|-- ElectronicSelfEnergy
    BaseGreensFunction <|-- HybridizationFunction
    BaseGreensFunction *-- Frequency : real_frequency
    BaseGreensFunction *-- ImaginaryTime : imaginary_time
    BaseGreensFunction *-- MatsubaraFrequency : matsubara_frequency
    BaseGreensFunction *-- Time : time
    BaseGreensFunction *-- WignerSeitz : wigner_seitz

Legend

inheritance (is-a)

composition (has-a)

Quantities by Key Sections¶

`BaseGreensFunction`¶

Section	Description	MetaInfo
`BaseGreensFunction`	A base class used to define shared commonalities between Green's function-related properties.	Open in MetaInfo browser

Quantity	Type	Description
`n_atoms`	m_int32(int32)	Number of atoms involved in the correlations effect and used for the matrix representation of the property. Can be derived from entity_ref if needed.
`entity_ref`	Reference	Reference to the `ElectronicState` section describing the correlated orbitals for which the Green's function properties are calculated. The parent AtomsState can be accessed via `entity_ref.get_parent_entity()`.
`spin_channel`	m_int32(int32)	Spin channel of the corresponding electronic property. It can take values of 0 and 1.
`local_model_type`	Enum	Type of Green's function calculated from the mapping of the local Hubbard-Kanamo... Type of Green's function calculated from the mapping of the local Hubbard-Kanamori model into the Anderson impurity model. The `impurity` Green's function describe the electronic correlations for the impurity, and it is a local function. The `lattice` Green's function includes the coupling to the lattice and hence it is a non-local function. In DMFT, the `lattice` term is approximated to be the `impurity` one, so that these simulations are converged if both types of the local part of the `lattice` Green's function coincides with the `impurity` Green's function.
`space_id`	Enum	String used to identify the space in which the Green's function property is represented. String used to identify the space in which the Green's function property is represented. The spaces are: \| `space_id` \| variable type \| \| ------ \| ------ \| \| 'r' \| WignerSeitz \| \| 'rt' \| WignerSeitz + Time \| \| 'rw' \| WignerSeitz + Frequency \| \| 'rit' \| WignerSeitz + ImaginaryTime \| \| 'riw' \| WignerSeitz + MatsubaraFrequency \| \| 'k' \| KMesh \| \| 'kt' \| KMesh + Time \| \| 'kw' \| KMesh + Frequency \| \| 'kit' \| KMesh + ImaginaryTime \| \| 'kiw' \| KMesh + MatsubaraFrequency \| \| 't' \| Time \| \| 'it' \| Frequency \| \| 'w' \| ImaginaryTime \| \| 'iw' \| MatsubaraFrequency \|

`ElectronicGreensFunction`¶

Section	Description	MetaInfo
`ElectronicGreensFunction`	Charge-charge correlation functions.	Open in MetaInfo browser

Quantity	Type	Description
`value`	HDF5Dataset	Value of the electronic Green's function matrix stored as an HDF5 dataset. Value of the electronic Green's function matrix stored as an HDF5 dataset. The conventional dataset layout is [n_kpoints, n_frequencies, n_orbitals, n_orbitals] for k- and frequency-resolved Green's functions, but the actual dimensions depend on the represented spaces set via the `space_id` field.

`ElectronicSelfEnergy`¶

Section	Description	MetaInfo
`ElectronicSelfEnergy`	Corrections to the energy of an electron due to its interactions with its environment.	Open in MetaInfo browser

Quantity	Type	Description
`value`	HDF5Dataset	Value of the electronic self-energy matrix stored as an HDF5 dataset. Value of the electronic self-energy matrix stored as an HDF5 dataset. The conventional dataset layout is [n_kpoints, n_frequencies, n_orbitals, n_orbitals] for k- and frequency-resolved self-energies, but the actual dimensions depend on the represented spaces set via the `space_id` field.

`HybridizationFunction`¶

Section	Description	MetaInfo
`HybridizationFunction`	Dynamical hopping of the electrons in a lattice in and out of the reservoir or bath.	Open in MetaInfo browser

Quantity	Type	Description
`value`	HDF5Dataset	Value of the electronic hybridization function stored as an HDF5 dataset. Value of the electronic hybridization function stored as an HDF5 dataset. The conventional dataset layout is [n_kpoints, n_frequencies, n_orbitals, n_orbitals] for k- and frequency-resolved hybridization functions, but the actual dimensions depend on the represented spaces set via the `space_id` field.

`QuasiparticleWeight`¶

Section	Description	MetaInfo
`QuasiparticleWeight`	Renormalization of the electronic mass due to the interactions with the environment.	Open in MetaInfo browser

Quantity	Type	Description
`system_correlation_strengths`	Enum	String used to identify the type of system based on the strength of the electron-electron interactions. String used to identify the type of system based on the strength of the electron-electron interactions. \| `type` \| Description \| \| ------ \| ------ \| \| 'non-correlated metal' \| All `value` are above 0.7. Renormalization effects are negligible. \| \| 'strongly-correlated metal' \| All `value` are below 0.4 and above 0. Renormalization effects are important. \| \| 'OSMI' \| Orbital-selective Mott insulator: some orbitals have a zero `value` while others a finite one. \| \| 'Mott insulator' \| All `value` are 0.0. Mott insulator state. \|
`n_atoms`	m_int32(int32)	Number of atoms involved in the correlations effect and used for the matrix representation of the quasiparticle weight. Can be derived from entity_ref if needed.
`n_correlated_orbitals`	m_int32(int32)	Number of orbitals involved in the correlations effect and used for the matrix representation of the quasiparticle weight.
`entity_ref`	Reference	Reference to the `ElectronicState` section describing the correlated orbitals for which the quasiparticle weight is calculated. The parent AtomsState can be accessed via `entity_ref.get_parent_entity()`.
`spin_channel`	m_int32(int32)	Spin channel of the corresponding electronic property. It can take values of 0 and 1.
`value`	m_float_bounded(float) (shape: ['*'])	Value of the quasi-particle weight matrices. Must be between 0 and 1.

`HoppingMatrix`¶

Section	Description	MetaInfo
`HoppingMatrix`	Transition probability between two atomic orbitals in a tight-binding model.	Open in MetaInfo browser

Quantity	Type	Description
`n_orbitals`	m_int32(int32)	Number of orbitals in the tight-binding model. The `entity_ref` reference is used to refer to the `ElectronicState` section, which navigates to the relevant basis orbitals (e.g., `SphericalSymmetryState`).
`degeneracy_factors`	m_int32(int32) (shape: ['*'])	Degeneracy of each Wigner-Seitz point.
`value`	HDF5Dataset	Value of the hopping matrix in joules stored as an HDF5 dataset. Value of the hopping matrix in joules stored as an HDF5 dataset. The elements are complex numbers defined for each Wigner-Seitz point and each pair of orbitals. Note this contains also the onsite values, i.e., it includes the Wigner-Seitz point (0, 0, 0), hence the `CrystalFieldSplitting` values. The conventional dataset layout is [n_wigner_seitz_points, n_orbitals, n_orbitals].

`CrystalFieldSplitting`¶

Section	Description	MetaInfo
`CrystalFieldSplitting`	Energy difference between the degenerated orbitals of an ion in a crystal field environment.	Open in MetaInfo browser

Quantity	Type	Description
`n_orbitals`	m_int32(int32)	Number of orbitals in the tight-binding model. The `entity_ref` reference is used to refer to the `ElectronicState` section, which navigates to the relevant basis orbitals (e.g., `SphericalSymmetryState`).
`value`	m_float64(float64)	Value of the crystal field splittings in joules. This is the intra-orbital local contribution, i.e., the same orbital at the same Wigner-Seitz point (0, 0, 0).