An Electron Density Functional Calculation Theory, based on the widely used quantum mechanical principles and yet accurate and with shortened calculation period, was developed by Korean research team.
*Electron Density Functional Calculation Theory: Theory that proves that it is possible to calculate energy and properties with only simple wave equations and electron densities.
The research was conducted by Professor Jeong Yoo Sung (Graduate School of EEWS) and Professor William Goddard with support from WCU Foster Project initiated by Ministry of Education, Science and Technology and Korea Research Foundation. The result was published in the Proceedings of the National Academy of Sciences Journal.
The research team corrected the error when performing quantum calculations that arises from the length of calculation time and incorrect assumptions and developed a theory and algorithm that is more accurate and faster. The use of wave equations in quantum mechanical calculations results in high accuracy but there is a rapid increase in calculation time and is therefore difficult to implement in large molecules with hundreds, or thousands of atoms. By implementing a low electron density variable with relatively less calculation work, the size of calculable molecule increases but the accuracy decreases.
The team focused on the interaction between electrons with different spins to improve upon the speed of calculation in the conventional accurate calculation. The team used the fact that the interaction between electrons with different spins increases as it comes closer together in accordance with the Pauli’s Exclusion Principle.
In addition the interaction between electrons are local and therefore can ignore the interactions between far away electrons and still get the total energy value. The team also took advantage of this fact and developed the algorithm that decreased calculation time hundredth fold.
Professor Jeong commented that, “So far most of the domestic achievements were made by focusing on integrative researches by calculation science and material design communities but these involved short time frames. In areas that required lengthy time frames like fundamentals and software development, there was no competitive advantage. However this research is significant in that a superior solution was developed domestically”.