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It excites me discovering the "secrets of the Creator", which may provide a speck of contribution to humankind.

Elective Course on Practical DFT Calculations

 

 

Course Description:

 

This course will provide students with practical skills to perform density functional theory (DFT) – based first principles calculations. The emphasis of this course is on the practical aspects of the calculations; while the theory will be described as necessary to perform correct calculations. The “nuts and bolts” of practical DFT calculations will be tackled to provide a foundation for more advanced calculations necessary for scientific research. The target students of the course are the graduate students who major in Physics, Chemistry, Materials Science, and Chemical or Mechanical Engineering, who need to perform DFT-based calculations with a minimum exposure to the theoretical details underlying this method. At the end of course, a final project will be done by the students that will be presented in a workshop. 

 

Objectives:

 

At the end of the course, the students should be able to:

demonstrate practical skills in performing DFT calculations;

construct appropriate structural models for different materials;

calculate the properties of materials such as lattice constant, density of states, band structures, and surface energies;

describe the properties of materials using DFT calculations;

apply the practical skills in DFT calculations to materials/reactions of interest in a final project.

 

Computational Activities:

 

  1. Bond Lengths and Dissociation Energies of Diatomic Molecules (PDF)
  2. Lattice Constants and Stable Lattice Structures (PDF)
  3. Convergence Tests for k-Points and Energy Cut-Off (PDF)
  4. Density of States and Band Structures (PDF)
  5. Modeling Surfaces (PDF)
  6. Adsorption on Surfaces (PDF)

 

Sample Outputs from Students:

 

  • Bond Length and Dissociation Energy of Nitrogen Molecule (by Jayfe Anthony A. Abrea) (PDF)
  • Lattice Structure of Palladium (by Mark Ryan R. Tripole) (PDF)
  • Electronic Density of States and Band Structures (by Ranel C. Larino) (PDF)
  • Surface Energies of Rhorium Surfaces (by Jayfe Anthony A. Abrea) (PDF)
  • Relative Stabilities of Pd Surfaces (by Mark Ryan R. Tripole) (PDF)
  • Adsorption of Monoatomic O on Rh(111) Surface (by Jayfe Anthony A. Abrea) (PDF)
  • Adsorption of O on Pd(111) (by Mark Ryan R. Tripole) (PDF)
  • Equilibrium Lattice Constant and Stable Crystal Structure of Ni (by Remalyn V. Fajardo) (PDF)
  • Covergence Tests for k-Points and Energy Cut-Off for FCC Pt (by Ricky Jonathan G. Fornis) (PDF)
  • Density of States and Band Structures of FCC Au, BCC Fe, and Diamond Si (by Remalyn V. Fajardo) (PDF)
  • Surface Energies of (001), (110), and (111) Ni Surfaces (by Remalyn V. Fajardo) (PDF)
  • Oxygen Adsorption on Ni(111) (by Remalyn V. Fajardo) (PDF)
  • Adsorption of H and N on FCC Os(111) (by Anwar Zeus S. Pattuinan) (PDF)
  • Surface Segregation on Pt(111) (by Ricky Jonathan G. Fornis) (PDF)

 

 

Book 

H. Kasai, A.A.B. Padama, B. Chantaramolee, R.L. Arevalo, Hydrogen and Hydrogenated Molecules on Metal Surfaces: Towards the Realization of Sustainable Hydrogen Economy, Springer, 2020 (ISBN electronic: 978-981-15-6994-4, hardcopy: 978-981-15-6993-7)

 

Visit Publisher Site

 

This book is dedicated to recent advancements in theoretical and computational studies on the interactions of hydrogen and hydrogenated molecules with metal surfaces. These studies are driven by the development of high-performance computers, new experimental findings, and the extensive work of technological applications towards the realization of a sustainable hydrogen economy. Understanding of the elementary processes of physical and chemical reactions on the atomic scale is important in the discovery of new materials with high chemical reactivity and catalytic activity, as well as high stability and durability. From this point of view, the book focuses on the behavior of hydrogen and hydrogenated molecules on flat, stepped, and reconstructed metal surfaces. It also tackles the quantum mechanical properties of hydrogen and related adsorbates; namely, molecular orbital angular momentum (spin) and diffusion along the minimum potential energy landscape on metal surfaces. All of these  profoundly influence the outcomes of (1) catalytic reactions that involve hydrogen; (2) hydrogen storage in metals; and (3) hydrogen purification membranes. Lastly, it surveys the current status of the technology, outlook, and challenges for the long-desired sustainable hydrogen economy in relation to the topics covered in the book. 

 

 

Textbook

R.L. Arevalo, General Physics 1, Diwa Learning Systems Inc., 2016 (ISBN: 978-971-46-1069-9)

 

This book is divided into two units following the content standards and learning competencies in the K to 12 basic education curriculum for senior high school introduced by the Department of Education. The first unit is about the physics of point particles while the second one is focused on the physics of extended bodies and thermodynamics. Unit I starts with the important tools to study physics. These include the basic concepts in measurements, data analyzes, and vectors. The successive modules are allocated to the fundamental concepts in mechanics such as kinematics and dynamics, mechanical energies and momentum. Unit II follows with rotational motion and gravitation in the first two modules. These are followed by modules in mechanical waves and fluid mechanics. The laws of thermodynamics are tackled in the last three modules. 

 

One salient feature of this book is the use of illustrative examples in the Philippine setting. For example, in most foreign authored textbooks, “electrostatic shock” is exemplified by walking on carpet and touching the doorknob. This is very common for countries that have winter seasons. However, for the Philippines, a more familiar experience is the electrostatic shock that we feel when we are walking inside shopping malls.  

 

One of the major difficulties in studying physics is that many students have developed “common sense ideas” in describing nature. This leads to many misconceptions in analyzing idealized systems in physics where many “naturally occurring” external factors are neglected. Some of these misconceptions are very popular among physics teachers since these were emphasized many times in many textbooks and lectures. Typical examples are the following:

• No net force is needed to keep an object moving.

• Centrifugal force does not exist. 

 

However, some misconceptions are obscured and are not sufficiently emphasized. One of the reasons is that some textbooks actually contain these misconceptions. For example, for concave mirrors and convex lenses, when the object is that the focus, the image is at infinity. However, since the rays drawn in constructing the image do not meet, many textbooks say that “no image is formed”. This is notoriously incorrect because the students can easily project the image at infinity (far from lens/mirror) using simple activities. Many textbooks failed to consider that by paraxial approximation, parallel rays correspond to objects or images at infinity. In this book, misconceptions are addressed whenever possible as most of the concepts are derived from worked-out sample problems instead of a plain direct discussion. 

 

It is hoped that this book will stimulate the “scientific spark” among students, which the Philippines needs to achieve its goal of producing a pool of world-class scientists.

 

 

Teaching Career in Brief

 

My career started as a teacher of teachers. After receiving my bachelor’s degree in physics education, I was immediately absorbed by my Alma Mater, the Philippine Normal University (PNU) to teach in the undergraduate level. PNU is a teacher-training institution and the Philippines’ National Center for Teacher Education. As such, my teaching experience has centered on the training of the following: (1) in-service high school science teachers; (2) reviewees for the licensure examination for professional teachers; (3) undergraduate and graduate students of science education and general education courses.

 

I have experienced teaching most fields of physics in the undergraduate level from the most fundamental courses in elementary physics to advanced physics courses and several physics education and general science courses in the graduate level. This includes: (1) Classical Mechanics, (2) Thermodynamics and Statistical Mechanics, (3) Electromagnetism, (4) Optics, (5) Modern Physics, and (6) Mathematical Methods for Physics. Aside from these courses, I can also teach physical chemistry and quantum mechanics since my post-graduate research studies have utilized these concepts intensively.

 

As a teacher for many years, I have witnessed how the learning styles and preferences of students have changed through the years. From the “near traditional” chalk and board teaching of science that was used for most of us from the Millennial generation, there is a necessity for a shift in teaching methods that foster the 21st century skills fitted for the current 21st century learners. I believe that teachers should fit their teaching methodologies to the age level, interests, and strengths of the students, and promote life-long skills such as collaboration, effective communication, and critical thinking. As for the 21st century learners, which comprise the current students in the undergraduate level, there should be a balance on the use of educational technologies such as online and blended learning strategies and hands-on activities such as classroom experiments and problem-based learning strategies.

 

 

 

 

 

 

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