This thesis presents a systematic study on the merits and limitations on using pin-by-pin resolution and transport theory based approaches for nuclear core design calculations. Starting from the lattice codes and an optimal cross section generation scheme, it compares different methods, transport approximations, and spatial discretizations used in pin-by-pin homogenized codes.

It is in the interest of nuclear power plant operators to employ more heterogeneous core loadings in order to improve the fuel utilization and decrease the amount of spent fuel. This necessarily increases the requirements on the accuracy of the computation tools used for the core design and safety analysis. One possibility is employing 3D core solvers with higher spatial resolution, e.g. pin-cell wise.

The comparison of several lattice codes indicates that already the proper generation of diffusion coefficients and higher-order scattering moments for pin-cell geometry is not straightforward. Out of three available lattice codes, two generated unphysical diffusion coefficient when using the inscatter approximation, while the last code was not able to provide the higher scattering moments.

Several few-assembly test cases with either high neutron leakage effects or MOX/uranium interfaces showed that the quality of the results of diffusion and SP3 solvers depends critically on the choice of the diffusion coefficient: in the outscatter approximation, it can cause major deviations, while the inscatter seems overall more adequate. Regarding the transport solvers, results obtained with the SN solver DORT showed very good performance for MOX/uranium interfaces, but major deviations occurred for problems with large power gradients. On the other hand, the MOC solver nTRACER showed in all cases small average error, but 2 - 3 % error around the interface of different assemblies.

A study on spatial discretization indicated that the finite difference method applied on pin-cells does not properly capture the big flux changes between MOX and uranium fuel, while the nodal expansion method is more accurate but too slow. It was suggested to use the finite difference method with finer mesh in the outer assembly pin-cells, which increases the required computation time by only 50 % and decreases the pin power errors below 1 % with respect to lattice code results.

Due to some problems which were observed with the available diffusion/SP3 solvers, a new SP3 solver was implemented in the DORT-TD platform. Several core tests showed that the SP3 pin-by-pin solver can significantly outperform the state-of-the-art nodal solver SIMULATE-5, in particular for reactor cores with inserted control rods.

Finally, the pin-by-pin solvers were coupled to a depletion solver. For that, an accurate and fast interpolation routine had to be implemented. The obtained results of full-cycle depletion with complex core loading showed very good performance in comparison to a heterogeneous transport-based fine-group calculations.