The multichannel log-derivative method for scattering calculations

Accurate ab initio intermolecular potential energy surface for the quintet state of the O2(Σg−3)–O2(Σg−3) dimer

“…In this work, the coupled differential equations ͑resulting from substituting the wavefunction's expansion into the time-independent Schödinger equation͒ were propagated ͑from 5.0 to 12.55 a.u, with a step size of 0.076 a.u.͒ using Manolopoulos's modified log-derivative algorithm, 50 and eigenvalues were located iteratively using Johnsons's method, 51 as implemented in BOUND. We have considered the most abundant 16 O isotope, hence the reduced mass of the dimer and the rotational constant were taken to be 15.9994 amu and 1.438 cm −1 ͑0.178 meV͒, respectively.…”

Multiplet structure of Feshbach resonances in nonzero partial waves

“…The joint state of the atom pair will be written |f 1 m f1 |f 2 m f2 |lm l = |9/2, −7/2 |9/2, −7/2 |1, m l where m l can take on the values ±1, 0. The calculations presented here were performed using Johnson's logderivative propagator method [23] in the magnetic field dressed hyperfine basis [24]. The potassium singlet and triplet potentials [25,26] are matched to long range dispersion potentials with C 6 = 3927 a.u.…”

Numerical solution of multiband <b>k.p</b> model for tunnelling in type-II heterostructures

“…Although the log-derivative form of Equation 4 is much simpler to integrate than the envelope function appearing in Equation 1, the integration subroutine nevertheless has to be quite sophisticated to take into account the discontinuities in the material parameters and potential as the integration proceeds through the heterostructure. 22 The computations in this Section make use of an excellent integration subroutine called ODE. This subroutine is freely available and is described fully by Shampine and Gordan.…”