quantum_density{ }

Calling sequence

run{ quantum_density{ } }

Properties

• usage: $\mathrm{optional}$

• items: maximum 1

Dependencies

• The quantum{ } must be defined.

• The exchange_correlation{ } must be defined.

Functionality

Includes exchange correlation effects into solutions of Schrödinger equation in a self-consistent manner.

Example

run{
    quantum_density{}
}

quantum{
    exchange_correlation{}
}

Nested keywords

---

residual

Calling sequence

run{ quantum_density{ residual } }

Properties

• usage: $\mathrm{optional}$

• type: real number

• values: [0.0, ...)

• default: $r={10}^5$ for 1D; $r={10}^3$ for 2D; $r={10}^{-3}$ for 3D

• unit: ${\mathrm{cm}}^{-2}$ for 1D; ${\mathrm{cm}}^{-1}$ for 2D; $\mathrm{none}$ for 3D

Functionality

Defines requested residual of the integrated total charge carrier density changes. Note that this is dimension dependent and default is: 1e5/cm² (1D), 1e3/cm (2D), 1e-3[dimensionless] (3D). This applies to exact Schrödinger equation, not to subspace Schrödinger equation

Note

If you do not include enough eigenstates, the convergence behavior might be affected as the occupation of the eigenstates is not considered in a useful way.

Example

run{
    quantum_density{
        residual = 1e4
    }
}

quantum{
    exchange_correlation{}
}

---

iterations

Calling sequence

run{ quantum_density{ iterations } }

Properties

• usage: $\mathrm{optional}$

• type: integer

• values: $z\ge 0$

• default: $z=30$

• unit: $-$

Functionality

Maximum number of iterations, i.e. self-consistency cycles

Example

run{
    quantum_density{
        iterations = 50
    }
}

quantum{
    exchange_correlation{}
}

---

use_subspace

Calling sequence

run{ quantum_density{ use_subspace } }

Properties

• usage: $\mathrm{optional}$

• type: choice

• values: yes or no

• default: yes

Functionality

Solve Schrödinger equation within subspace of eigenvectors of previous iteration as long as achieved residual is larger than desired residual * residual_factor and at least in every second iteration

Example

run{
    quantum_density{
        use_subspace = no
    }
}

quantum{
    exchange_correlation{}
}

---

subspace_iterations

Calling sequence

run{ quantum_density{ subspace_iterations } }

Properties

• usage: $\mathrm{optional}$

• type: integer

• values: $1\le z\le 1000$

• default: $z=1$

• unit: $-$

Functionality

Number of subspace iterations

Example

run{
    quantum_density{
        subspace_iterations = 5
    }
}

quantum{
    exchange_correlation{}
}

---

subspace_residual_factor

Calling sequence

run{ quantum_density{ subspace_residual_factor } }

Properties

• usage: $\mathrm{optional}$

• type: real number

• values: [2.0, ...)

• default: $r=1e12$

• unit: $-$

Functionality

Residual factor for subspace iterations

Example

run{
    quantum_density{
        subspace_residual_factor = 1e10
    }
}

quantum{
    exchange_correlation{}
}

---

output_log

Calling sequence

run{ quantum_density{ output_log } }

Properties

• usage: $\mathrm{optional}$

• type: choice

• values: yes or no

• default: yes

Functionality

Output of convergence of Schrödinger-Poisson equation (residuals for quantum_density) into the logfile iteration_quantum_density.dat

Example

run{
    quantum_density{
        output_log = no
    }
}

quantum{
    exchange_correlation{}
}

---

output_local_residuals

Calling sequence

run{ quantum_density{ output_local_residuals } }

Properties

• usage: $\mathrm{optional}$

• type: choice

• values: yes or no

• default: no

Functionality

Outputs residuals as functions of position when output_local_residuals = yes. In case the attribute is enabled for both a classical and quantum iterations, the quantum iteration overwrites the respective files of the classical iteration.

Example

run{
    quantum_density{
        output_local_residuals = yes
    }
}

quantum{
    exchange_correlation{}
}

---

Last update: 03/04/2025