SIMULATE MATERIALS USING THE DENSITY FUNCTIONAL METHOD BY VASP SOFTWARE

By Mai Thi Hao, Nguyen Thanh Tung, Ngo Thi Ngoc Diu
DOI: 10.37550/tdmu.EJS/2025.02.653

There are many methods and software for simulating materials in practice today, each software or computational method has its own advantages and disadvantages. In the process of studying and researching material simulation, we found that the VASP software combined with the Density Functional Theory (DFT) method is perfect up to this point. Reliability, accuracy, and low resource and time consumption during the calculation process are the standout advantages of this combination. DFT calculations on VASP require the precise construction of input data, including the input files, and it is not necessary to write code to process the output data, which is a significant advantage compared to other methods. Output data is processed through commonly used support software such as Origin and VESTA, which is an advantage of this simulation calculation method.