摘要：The routinely made assumptions for simulating solid materials are briefly summarized, since they need to be critically assessed when new aspects become important, such as excited states, finite temperature, time-dependence, etc. The significantly higher computer power combined with improved experimental data open new areas for interdisciplinary research, for which new ideas and concepts are needed.
关键词：quantum mechanics; density functional theory; approximations; software; WIEN2k quantum mechanics ; density functional theory ; approximations ; software ; WIEN2k
