scholarly journals Quantum and Atomic Scale Materials Modeling in the Philippines: Status, Challenges, and Recommendations

KIMIKA ◽  
2020 ◽  
Vol 31 (1) ◽  
pp. 56-69
Author(s):  
Ryan Lacdao Arevalo
Keyword(s):  
Materials Science ◽  
The Philippines ◽  
Atomic Scale ◽  
Policy Recommendations ◽  
Simulation Research ◽  
Research Fellowship ◽  
Materials Modeling ◽  
Development Agenda ◽  
Junior Research ◽  
Computational Materials

The computational materials modeling and simulation research landscape in the Philippines is explored to identify the problem areas and challenges faced by the experts in this field, thereby gaining insights for policy recommendations towards advancing this field in the country. The identified problem areas based on a survey administered to sixteen expert-respondents include the inadequate computational infrastructure, issues on funding, problems with students, administrative and teaching assignments, and lack of collaborations with the industry. Based on these results, policy recommendations were formulated, which include a proposed framework for an integrated computational and experimental approach in the national research and development agenda, enhancement of the national computing facility, amendment of the procurement law, dedicated funding for computational science, establishment of a junior research fellowship and an organized materials modeling community, and development of regional niches for computational materials science.

scholarly journals The main scientific and technical problems of using hybrid HPC clusters in materials science

2020 ◽  
Vol 22 (4) ◽  
pp. 262-267
Author(s):  
K. I. Volovich ◽  
S. A. Denisov
Keyword(s):  
High Performance ◽  
Materials Science ◽  
Parallel Execution ◽  
Cloud Services ◽  
Atomic Scale ◽  
Software Systems ◽  
Technical Problems ◽  
Digital Platforms ◽  
Central Processing ◽  
Materials Modeling

The article discusses the use of hybrid HPC clusters for the execution of software designed to calculate the electronic structure and atomic scale materials modeling. Modern software systems, which are designed to solve the problems of materials science, use the capabilities of various hardware computing accelerators to increase productivity. The use of such computing technologies requires the adaptation of application program code to hybrid computing architectures, which include classic central processing units (CPUs) and specialized graphics accelerators (GPUs).The use of large computing hybrid systems requires the development of methods for ensuring the workloading of such computing systems that will allow efficient use of computing resources and avoid equipment downtime.First of all, these methods should allow parallel execution of user applications using computational accelerators. However, in practice, software environments designed to solve application problems cannot be deployed in the same computing environment due to software incompatibility. In order to overcome this limitation and ensure the parallel execution of diverse types of materials science tasks, the creation of individual task execution environments based on virtualization technologies and cloud technologies.The continuation of virtualization technologies and the provision of cloud services is the construction of digital platforms. The article proposes the use of a digital platform for hosting scientific materials science services that provide calculations using various application software systems. Digital platforms make it possible to provide a unified user interface to scientific materials science services. The platform provides opportunities for finding the necessary scientific services, transferring source data and results between users, the platform and hybrid high-performance clusters.

Mentoring Undergraduate Students in Computational Materials Research

2015 ◽  
Vol 1762 ◽  
Author(s):  
Jie Zou
Keyword(s):  
Undergraduate Students ◽  
Experimental Research ◽  
Materials Science ◽  
Computational Materials Science ◽  
Undergraduate Institutions ◽  
Materials Research ◽  
Computational Research ◽  
Computational Materials ◽  
Eastern Illinois University ◽  
Physics Department

ABSTRACTComputation has become an increasingly important tool in materials science. Compared to experimental research, which requires facilities that are often beyond the financial capability of primarily-undergraduate institutions, computation provides a more affordable approach. In the Physics Department at Eastern Illinois University (EIU), students have opportunities to participate in computational materials research. In this paper, I will discuss our approach to involving undergraduate students in this area. Specifically, I will discuss (i) how to prepare undergraduate students for computational research, (ii) how to motivate and recruit students to participate in computational research, and (iii) how to select and design undergraduate projects in computational materials science. Suggestions on how similar approaches can be implemented at other institutions are also given.

scholarly journals Single-atom vibrational spectroscopy in the scanning transmission electron microscope

Science ◽  
2020 ◽  
Vol 367 (6482) ◽  
pp. 1124-1127 ◽  
Author(s):  
F. S. Hage ◽  
G. Radtke ◽  
D. M. Kepaptsoglou ◽  
M. Lazzeri ◽  
Q. M. Ramasse
Keyword(s):  
Electron Microscope ◽  
Vibrational Spectroscopy ◽  
Materials Science ◽  
Scanning Transmission Electron Microscope ◽  
Atomic Scale ◽  
Single Atom ◽  
Phonon Modes ◽  
Resonant States ◽  
Resolution Electron ◽  
Scanning Transmission

Single-atom impurities and other atomic-scale defects can notably alter the local vibrational responses of solids and, ultimately, their macroscopic properties. Using high-resolution electron energy-loss spectroscopy in the electron microscope, we show that a single substitutional silicon impurity in graphene induces a characteristic, localized modification of the vibrational response. Extensive ab initio calculations reveal that the measured spectroscopic signature arises from defect-induced pseudo-localized phonon modes—that is, resonant states resulting from the hybridization of the defect modes and the bulk continuum—with energies that can be directly matched to the experiments. This finding realizes the promise of vibrational spectroscopy in the electron microscope with single-atom sensitivity and has broad implications across the fields of physics, chemistry, and materials science.

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