Introduction

In the modern era, the symbiotic relationship between material sciences and high-performance computing (HPC) stands as a testament to the interdisciplinary nature of technological advancement. Material sciences, a discipline pivotal to innovations from sustainable energy solutions to aerospace engineering, increasingly rely on computational methods to decipher the mysteries of matter at various scales. This intertwining of computation and material exploration has birthed an era where simulations can often precede and guide experimental endeavors, leading to expedited discoveries and deeper insights.

The reliance of material sciences on computational methods isn't a mere trend; it's a necessity. As we delve deeper into the atomic and subatomic realms or scale up to study materials in extreme conditions, the computational demands skyrocket. Conventional algorithms and computing architectures often fall short in addressing these data-intensive and calculation-heavy tasks. Hence, the need for specialized HPC algorithms, tailored for material science challenges, becomes paramount.

The evolution of HPC has been remarkable. From the days of room-sized monoliths processing simple calculations, we've ventured into an epoch where quantum computing, parallel processing, and artificial intelligence-driven simulations are reshaping the landscape. For material sciences, this means the ability to simulate larger systems, achieve more accurate results, and explore a vast landscape of material properties all at speeds previously deemed unattainable.

However, with immense power comes immense challenges. Scalability, efficiency, and accuracy form a triad of considerations that HPC algorithms must balance. As researchers strive to push the boundaries of what's possible, they encounter bottlenecks, necessitating innovative solutions in algorithm design and computational strategies. This special issue on "High-Performance Computing Algorithms for Material Sciences" aims to be a beacon in this vast sea of exploration. Through it, we hope to bring together the brightest minds and the most groundbreaking research, creating a platform for sharing, discussion, and collective advancement in this fascinating intersection of HPC and material sciences.

Recommended topics (but not limited to)

The primary objective of this special issue is to provide a platform for researchers and scientists to share and discuss the most recent innovations, trends, and concerns, as well as practical challenges and solutions adopted in the field of scalable computing algorithms for material sciences.

• Novel algorithms for quantum mechanical simulations.
• Scalable techniques for molecular dynamics simulations.
• HPC solutions for electronic structure calculations.
• Approaches for multiscale modeling in material sciences.
• Efficient algorithms for topological analysis.
• High-throughput computational screening methods.
• Parallelization techniques for material databases.
• Machine learning and artificial intelligence in HPC for material predictions.
• Benchmarking and performance evaluations of HPC solutions in material sciences.
• Case studies highlighting the impact of HPC in groundbreaking material discoveries.

Important dates

Submission deadline: 30 September, 2024

Authors notification: 31 December, 2024

Revision submission: 29 February, 2025

Submission guidelines

Original and unpublished works on any of the topics aforementioned or related are welcome. The SCPE journal has a rigorous peer-reviewing process and papers will be reviewed by at least two referees. All submitted papers must be formatted according to the journal's instructions, which can be found here.

During submission please select a Special Issue that you want to submit to and provide this information in the Comments for the Editor field.

Guest Editors

Lead: Prof. Bradha Madhavan, Rathinam Research Centre, Rathinam Technical Campus, Coimbatore, email: bradha.physics@rathinam.in

Dr. Bradha Madhavan (Managing Guest Editor) is currently working as a Professor at Rathinam Research Centre, She received her Ph.D. in Materials Science from Anna University, Chennai, India. During her Ph.D., part of her work was carried out on proton and oxide ion conductors for solid oxide fuel cell applications (SOFCs). She has worked as a Postdoctoral Researcher in the Materials Science and Technology Division at CSIR- NIIST, Trivandrum. During that period, she was involved in the low dimensional materials related to energy applications, performing thermal expansion studies, and electron microscopy characterization of nano oxide materials. At present, she is working on functional nanomaterials related to energy and environmental applications related to computational methods. Her research was mainly focused on energy materials fuel cells, batteries, supercapacitors, and computational methods. She is well-equipped with knowledge of electrochemical techniques combined with computing and also possesses hands-on experience in material characterization techniques. She has more than 25 research papers in Scopus/WoS and SCIE-indexed journals of high repute to his credit. She has delivered several talks at national and international conferences. She has acted as a guest editor for Scopus and WOS journals.

Dr. Yuvaraj Subramanian, University of Uslan, South Korea, email: yuvarajs22@yahoo.com

Dr. Yuvaraj Subramanian is currently working as a Researcher at the University of Uslan, South Korea. He received his Ph.D. in Physics from Bharathiar University, India. His PhD work was mainly focused on energy and magnetic materials. He has worked as a Postdoctoral Researcher at the University of Uslan. During this period, his research was focused on Li-ion batteries. At present his research is mainly focused on fuel cells, batteries, supercapacitors, and computational methods. At present his research is towards designing multifunctional nanomaterials/smart materials with high electrochemical activity to enhance the charge storage capability and long-life cycling stability. In fuel cells designing Symmetric cell assembly, electrodes and electrolyte formulation and processing. He has to his credit more than 40 research papers in Scopus/WoS and SCIE-indexed journals of high repute.

Prof. Mario Di Nardo, Department of Chemical, Materials, and Industrial Production Engineering, University of Naples Federico II, Naples, Italy, email: mario.dinardo@unina.it

Prof. Mario Di Nardo is currently working as a Professor at the University of Naples Federico II, Naples, Italy. He obtained his PhD in Production Technologies and Systems at the University of Naples "Federico II" in 2015. From the academic year 2015/2016 to 2020/2021, he is a contract professor at the University of the Studies in Naples for the course "Elements of Management of the railway product" and from 2022 for the course "Elements of Management and Maintenance of the railway product". The main research topics are Materials, Computational methods, safety, maintenance, industry 4.0 logistics, circular economy, and Management. He is a speaker at national and international conferences. He was chair of several special sessions. He is included in various Technical Committees. He is part of two editorial boards and has organized 3 special issues on SCOPUS-indexed journals. He has worked on national research projects and collaborates with the Inail research sector. As part of his international contacts, he was a visiting researcher at the University of Dublin. He has held courses at the doctoral schools of the Universities of Naples "Federico II", Nantes (France) and Dublin. Over time he has established contacts with various universities with which he actively collaborates. He is a consultant for companies and for the courts of Nocera Inferiore, Salerno, and Naples, Nola.

Dr. Ivonne L Alonso-Lemus, Conacyt Research Fellow, Sustainability of the Natural Resources and Energy, CINVESTAV, Saltillo Campus, email: ivonne.alonso@cinvestav.edu.mx

Dr. Ivonne Alonso-Lemus is currently working as a Conacyt Research Fellow at Sustainability of the Natural Resources and Energy, Mexico. She obtained her Ph.D. Degree in Materials Science (2011) from the Advanced Materials Research Centre, Chihuahua, México. From 2011 to 2013 she worked in the Bioengineering School of Monterrey Institute of Technology and Higher Education. Postdoctoral Position (2013- 2014) in the Laboratory of Environment and Energy, Cancun Institute of Technology. She currently has 6 years of working in the Group of Sustainability of the Natural Resources and Energy of CINVESTAV Saltillo. She was secretary of the Mexican Hydrogen Society (2017-2018). One of her expertise areas is the study of electrochemical devices such as supercapacitors, batteries, and fuel cells as a sustainable alternative for power generation and storage. Design and synthesis of advanced materials for use in renewable energy is among her research interests and projects. Currently, she is a member of the SNI level 1 and she has 36 publications.