Year: 2025
Type: article
Abstract: 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.
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
Funder: Trường Đại Học Thủ Dầu Một
OpenAlex ID: W7133183662