Abstract: Electroceramic materials currently are in a transition from empirical study and physical demonstrator into virtual design and testing. To fit into this evolution, a rise in modeling and numerical simulation of material-and device-related properties presently occurs. The review introduces briefly the theoretical background, stresses on the finite-element method （FEM） applied to the modeling of piezoelectric and related ceramics and transducer applications, and the progress and trends of computer modeling and numerical simulation procedures on the electronic structure, point defects and the pro-perties of grain boundaries of electroceramic materials by means of the models on the molecular scale.