QuantumPackage/plugins/local/jastrow

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: