Advances in science and technology have significantly simplified various aspects of life, including the design and prediction of material properties. These can now be performed with high precision before being processed in a laboratory.
This progress is possible due to developments in computational techniques and quantum theory, which enable scientists to model and simulate the behavior of atoms at the nanoscale. One proven and accurate approach for modeling material properties at the atomic level is Density Functional Theory (DFT).
Professor Sholihun, a newly inaugurated professor of crystal and molecular computational design at the UGM Faculty of Mathematics and Natural Sciences (FMIPA UGM), highlighted this.
Professor Sholihun delivered his inaugural speech titled “Crystal-Molecular Computational Design and Its Applications: Quantum Simulations Using Density Functional Theory (DFT)“ during the ceremony held on Thursday, Dec. 12, in the UGM Senate Hall.
In his speech, Professor Sholihun emphasized that computational design has become critical in addressing the growing demand for new materials with unique properties tailored for specific applications.
Developing such materials using traditional means requires lengthy processes and significant costs. Computational design offers the advantage of virtually predicting and designing material properties before physical creation.
“By utilizing principles of physics, chemistry, and mathematics, computational material design builds models that illustrate atomic behavior, their interactions, arrangements, and responses to conditions such as pressure, temperature, and magnetic fields,” he explained.
Professor Sholihun elaborated on the significance of crystals and molecules, which are fundamental forms of matter with contrasting yet complementary properties for various technological applications.
Quantum simulations enable predictions of how crystals and molecules behave under different conditions.
“These simulations are essential for the development of new materials,” he added.
Furthermore, quantum simulations allow researchers to study and predict material properties by incorporating quantum effects, often overlooked in classical approaches.
DFT, in particular, calculates a system’s total energy based on electron density rather than wave functions.
“With DFT, we leverage the principle that all quantum properties of a system can be derived from electron density, which is a function of spatial position,” he explained.
DFT’s primary advantage is its efficiency in simulating systems with many electrons, making it suitable for modeling complex materials like metals, semiconductors, and molecular systems.
DFT can also simulate nanoparticles, understand atomic clusters, and study molecular systems. Its applications span a range of fields, including quantum technology, drug delivery, and the discovery of new materials.
Professor Wahyudi Kumorotomo, Secretary of the UGM Board of Professors, remarked that Professor Sholihun is among UGM’s 502 active professors and one of 49 active professors out of 72 within FMIPA UGM.
Author: Leony
Editor: Gusti Grehenson
Photographer: Donnie