Although most fundamental mathematical equations that describe electronic structures are long known, they are too complex to be solved in practice. This has hampered progress in physics, chemistry and the material sciences. Thanks to modern high-performance computing clusters and the establishment of the simulation method density functional theory (DFT), researchers were able to change this situation. However, even with these tools the modeled processes are in many cases still drastically simplified. Now, physicists at the Center for Advanced Systems Understanding (CASUS) and the Institute of Radiation Physics at the Helmholtz-Zentrum Dresden-Rossendorf (HZDR) succeeded in significantly improving the DFT method. This opens up new possibilities for experiments with ultra-high intensity lasers, as the group explains in the Journal of Chemical Theory and Computation.
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Source: Phys.org