Martens¶

libra_py.models.Martens.model1(q, params, full_id=None)[source]¶

The first of the two model potential described by L. Wang, C.C. Martens, and Y. Zheng, “Entangled trajectory molecular dynamics in multidimensional systems: Two-dimensional quantum tunneling through the Eckart barrier” J. Chem. Phys. 137, 34113 (2012)

This potential has seperable dof

Parameters

q (MATRIX(2,1)) – coordinates of the particle, ndof = 2
params (dictionary) –
model parameters
- params[“Va”] ( double ): barrier height [ default: 0.00625, units: Ha]
- params[“Vb”] ( double ): harmonic potential term [ default: 0.0106, units: Ha/Bohr^2]

Returns

obj, with the members:

obj.ham_dia ( CMATRIX(1,1) ): diabatic Hamiltonian

obj.ovlp_dia ( CMATRIX(1,1) ): overlap of the basis (diabatic) states [ identity ]

obj.d1ham_dia ( list of 2 CMATRIX(1,1) objects ):
derivatives of the diabatic Hamiltonian w.r.t. the nuclear coordinate

obj.dc1_dia ( list of 2 CMATRIX(1,1) objects ): derivative coupling in the diabatic basis [ zero ]

Return type

PyObject

libra_py.models.Martens.model2(q, params, full_id=None)[source]¶

The second of the two model potential described by L. Wang, C.C. Martens, and Y. Zheng, “Entangled trajectory molecular dynamics in multidimensional systems: Two-dimensional quantum tunneling through the Eckart barrier” J. Chem. Phys. 137, 34113 (2012)

Specifically, this potential is Model II

Hdia = Va*sech^2*(2q1) + 0.5*Vb*[q2 - Vc(q1^2 - 1)]^2