Jorge O. Sofo - US grants

Abstract

Molecular Dynamics simulations are powerful
tools to study problems of materials science,
nanoscience, and biology. It naturally provides
ample opportunities for interdisciplinary research
that requires knowledge in mathematics, statistics,
computer science, physics, materials and biology.
The focus of this project is on developing learning-based
computational and statistical methods for potential
energy landscape modeling to accelerate ab-initio
molecular dynamics simulations. The set of tools
developed will substantially expand the limits of time
and system size without compromising the precision and
quality of the ab-initio simulation results.

Hongyuan Zha, Qiang Du, Runze Li and Jorge Sofo will
investigate learning and
computational methods 1) to characterize both the local and global
structures of the low-dimensional manifold in which the simulation
really occurs through manifold learning from the trajectories of the
ab-initio simulation; 2) to identify and extract suitable clusters in
the reduced dimension spaces corresponding to regions in the
configuration space that naturally emerge from the ab-initio
simulation and are visited frequently by the particles throughout the
simulation; 3) to conduct efficient energy and force interpolation
using Gaussian Kriging models with penalized likelihood. In this
learning and computational
framework, the interpolated potential energy surface will be
evaluated and it will replace the costly ab-initio evaluation when its
precision is good enough. As the simulation evolves, the interpolated
potential energy surface will be retested to detect the
eventual need of a retraining in case the simulation is exploring
new regions of the configuration space.

The Industry/University Cooperative Research Center for Computational Materials Design jointly proposed by Penn State and Georgia Tech, aims to substantially impact progress towards systems-based materials design by promoting research programs of interest to both industry and universities, to enhance the infrastructure of computational materials research in the nation, to explore and extend the interface between engineering systems design, information technology and physics-based simulation of process-structure and structure-property relations of materials, to improve the intellectual capacity of the workforce through industrial participation and conduct of high quality research projects, and to develop curriculum in computational and systems design aspects of materials. This will be achieved by developing long-term partnerships among industry, university and other organizations.

The Industry/University Cooperative Research Center for Computational Materials Design joins Penn State and Georgia Tech to substantially impact progress towards systems-based materials design by promoting research programs of interest to both industry and universities, to enhance the infrastructure of computational materials research in the nation, to explore and extend the interface between engineering systems design, information technology and physics-based simulation of process-structure and structure-property relations of materials, to improve the intellectual capacity of the workforce through industrial participation and conduct of high quality research projects, and to develop curriculum in computational and systems design aspects of materials.

Penn State University continues operation of a Research Experiences for Undergraduates/Teachers (REU/RET) Site hosted by the Penn State Department of Physics and the Penn State Materials Research Science and Engineering Center. Eleven undergraduate students from diverse backgrounds are recruited every year for a ten-week summer research experience. Five teachers are supported every year for a six week summer research experience. Science teachers and students majoring in science and engineering disciplines participate in a variety of research projects in condensed matter and materials research within laboratories located in science and engineering departments at Penn State. Participants attend weekly seminars, workshops on computer simulations, machine shop courses, tour of the nanofabrication facility, a trip to the Franklin Institute in Philadelphia, and present the results of their research at a symposium. The program provides opportunities for the REU participants to interact with other undergraduate, graduate and post doctoral researchers as well as eminent faculty mentors. This REU/RET Site is co-funded by the Division of Materials Research and the Office of Multidisciplinary Activities in the Mathematical and Physical Sciences directorate.

NRT-DESE: Computational Materials Education and Training - Bridging Methods and Applications (COMET)

The discovery of new materials offers solutions to pressing technological problems facing our society. This National Science Foundation Research Traineeship (NRT) award prepares Ph.D. students at Pennsylvania State University with the skills to contribute to national efforts to discover and develop advanced materials with greater efficiency and lower cost. Density functional theory, a theory based in quantum mechanics that can accurately predict materials properties, is a core pillar of the effort. Addressing a need for density functional theory literacy across science and engineering, the program will bridge a gap between fundamental advances in density functional theory and its application for materials design. As capstone projects, trainees will learn to develop online teaching materials that will be available worldwide. Through internships with industry, interdisciplinary team projects, and international workshops, trainees will develop the combination of fundamental and applied research on a variety of tools that will promote collaborative innovation---across industry and academia, and across the globe.

This program involves faculty from three colleges and six departments focused on interdisciplinary research on oxide interfaces, nanomaterials, organic electronics, and force-field development. The research and training will provide graduate students with a firm foundation in density functional theory based computational materials science in all its aspects, ranging from the development of density functional theory methods to its direct use to solve problems in materials science, to its integration into multi-scale modeling involving theory, empirical force-field development, and simulations. Additionally, this program will develop new coursework as well as a Computational Materials Science track within the Computational Science graduate minor and establish a professional development seminar series that will ultimately be available to all science and engineering graduate students.

NON-TECHNICAL PART: It is clear that the traditional disciplinary boundaries between chemistry, physics, and engineering are becoming blurred as modern research requires the expertise of multiple disciplines and collaborative research to be successful. This Research Experience for Undergraduates and Teachers in Interdisciplinary Materials Physics is jointly hosted by the Physics Department and the Center for Nanoscale Science (a DMR Materials Research Science and Engineering Center) at Penn State. It will engage a highly diverse group of 17 undergraduate students and 6 teachers each year in hands-on mentored research within the fields of materials physics and interdisciplinary materials. Students and teachers will learn and apply cutting-edge scientific techniques and experience the challenges and rewards of working in a collaborative, interdisciplinary research environment. They will learn and practice important skills for conveying science and its discoveries through professional development activities that include scientific seminars, professional networking events, and outreach activities. Outside the lab, the Site will expose students to the excitement of interdisciplinary research through facilities tours, research seminars, and networking events. Teachers will gain material science knowledge and transfer their experiences back to their students, influencing them and their communities through the development of teaching resources with their peers and Penn State faculty. Students will be inspired to pursue careers in science and engineering, subsequently increasing representation in science from underrepresented groups, including minorities and women.

TECHNICAL PART: Interdisciplinary Materials Physics is a broad range of research topics spanning from the design, creation, and characterization of novel materials to the theoretical understanding of atomic interactions within materials. Students will participate in a 10 week mentored research experience in condensed matter and materials physics or in interdisciplinary nano-materials conducted in labs within Penn State's Physics Department or the cross-disciplinary cohort of labs participating in the Center for Nanoscale Science. Research topics will span studies in complex materials, thin films, superconductivity, semi-conductors, magnetism, and novel properties of nanoscale structures. To complement their research training, students will engage in professional development focusing on the benefits of interdisciplinary science and on communicating science to both professional and public audiences. The culmination of their research experiences will be to present their work at a cross-disciplinary undergraduate research symposium at Penn State.