Guest Editors
Dr. Vipin Kumar
Email: kumar.vipin118@gmail.com
Affiliation: Department of Physics, Yeungnam University, Gyeongsan, 38541, Republic of Korea
Homepage:
Research Interests: first principles study of electronic, optical, optoelectronic, spintronic, and energy materials
Dr. Saurabh Agarwal
Email: saurabh@yu.ac.kr
Affiliation: Department of Information and Communication Engineering, Yeungnam University, Gyeongsan, 38541, Republic of Korea
Homepage:
Research Interests: machine learning, computer vision, image forensics
Summary
High-performance computers are driving a surge of interest in computational materials design, revolutionizing the way new materials are discovered and developed. Among the various computational methods, first-principles calculations stand out due to their high accuracy and independence from empirical parameters. The first principle calculations derive physical properties directly from fundamental quantum mechanics principles. This method's versatility enables its application to a wide range of materials, including bulk materials and their interfaces, as well as the properties and realization of novel 2D nanomaterials. Furthermore, first-principles calculations can be used to probe a broad range of material properties, such as electronic, optical, magnetic, and catalytic properties. Combining first-principles calculations with machine learning and artificial intelligence can further accelerate materials development and address time-consuming computational processes.
Therefore, this special issue focuses on recent advances and interdisciplinary developments at the intersection of first-principles methods, machine learning, and materials properties through first-principles calculations. The following topics are of particular interest, including but not limited to:
· Materials discovery from first principles and machine learning
· Insights into material behavior, properties, and phenomena
· Modelling and Simulation of Nanomaterials for Nanotechnology
· Materials for electronics, optoelectronics, and spintronics
· Insights into the energy materials
· Development and progress in density functional theory
Keywords
first-principles calculation, density functional theory, machine learning, material properties, material device applications, composite and heterostructure materials, optoelectronics, modelling and simulation of materials
Login
Register
Submit a Paper
Propose a Special lssue