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QuantumPackage/plugins/local/jastrow/README.md
2024-02-04 13:30:55 +01:00

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Jastrow

Information related to the Jastrow factor in trans-correlated calculations.

The main keywords are: - j2e_type - j1e_type - env_type

j2e_type Options

  1. None: No 2e-Jastrow is used.

  2. Mu: 2e-Jastrow inspired by Range Separated Density Functional Theory. It has the following shape:

    with,

  3. Mu_Nu: A valence and a core correlation terms are used

    with envelop (v).

env_type Options

The 2-electron Jastrow is multiplied by an envelope (v):

  • if env_type is None: No envelope is used.

  • if env_type is Prod_Gauss:

  • if env_type is Sum_Gauss:

Here, (A) designates the nuclei, and the coefficients and exponents are defined in the tables env_coef and env_expo respectively.

j1e_type Options

The 1-electron Jastrow used is:

  • if j1e_type is None: No one-electron Jastrow is used.

  • if j1e_type is Gauss: We use

are defined by the tables j1e_coef and j1e_expo, respectively.

  • if j1e_type is Charge_Harmonizer: The one-electron Jastrow factor aims to offset the adverse impact of modifying the charge density induced by the two-electron factor

  • if j1e_type is Charge_Harmonizer_AO: The one-electron Jastrow factor Charge_Harmonizer is fitted by the product of atomic orbitals: