Canab initio simulation really predict properties of materials prior to actually carrying out the experiments?
In the present paper, all-electron full-potentialab initio simulation method with mixed-basis is introduced and several typical examples are indicated which successfully show the possibility of predicting properties of materials prior to actually carrying out the experiments. We have used theab initio calculation to extract energy parameters, and apply them to cluster variation and direct methods, which bridge the limited space ofab initio treatment to real complex materials. To overcome the limited computer power, we have also developed parallel processing codes and tested their efficiencies.
Volume 46, 2023
Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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