| Bahan Kajian | - Pengantar Komputasi Desain Material
- Density Functional Theory (DFT)
- Kristal, Permukaan, dan Orbital Molekuler
- Pengantar Linux dan Piranti Lunak DFT
- Menghitung Struktur Elektronik Kristal
- Memodelkan dan Menghitung Struktur Permukaan
- Memodelkan dan Menghitung Struktur Molekuler
- Memodelkan dan Menghitung Keadaan Transisi
- Menghitung Energi Bebas Gibbs
- Simulasi Dinamika Molekuler
| - Introduction to Computational Material Design
- Density Functional Theory (DFT)
- Crystal, Surface, and Molecular Orbitals
- Introduction to Linux and DFT Software
- Calculating the Electronic Structure of Crystals
- Modeling and Calculating Surface Structures
- Modeling and Calculating Molecular Structures
- Modeling and Calculating Transition States
- Calculating Gibbs Free Energy
- Molecular Dynamics Simulation
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| Capaian Pembelajaran Mata Kuliah (CPMK) | - Menganalisis peran, ruang lingkup, dan keterbatasan metode first-principles (khususnya DFT) dalam desain material modern, serta membandingkannya dengan pendekatan eksperimen dan metode komputasional lain.
- Mengevaluasi secara kritis dasar teori DFT, termasuk many-body problem, pendekatan Born–Oppenheimer, teorema Hohenberg–Kohn, persamaan Kohn–Sham, serta implikasi fisik dari pendekatan exchange–correlation.
- Menganalisis dan membenarkan pemilihan pendekatan exchange–correlation, basis gelombang bidang, dan pseudopotensial untuk sistem material tertentu berdasarkan akurasi, efisiensi, dan keterbatasannya
- Merancang studi komputasional berbasis DFT untuk menyelidiki hubungan struktur–sifat material, termasuk perumusan masalah, pemilihan model, dan parameter simulasi yang tepat.
- Menganalisis, menginterpretasikan, dan mengevaluasi hasil simulasi DFT dengan mempertimbangkan ketidakpastian numerik, asumsi teoritis, reprodusibilitas, serta keterbatasan metodologi.
- Mengomunikasikan hasil kajian dan simulasi komputasional material secara ilmiah dalam bentuk laporan dan presentasi, serta mengaitkannya dengan tren riset mutakhir dan implikasi lintas disiplin.
| - Analyzing the role, scope, and limitations of first-principles methods (particularly DFT) in modern material design, and comparing them with experimental approaches and other computational methods.
- Critically evaluating the foundation of DFT theory, including the many-body problem, the Born–Oppenheimer approach, the Hohenberg–Kohn theorem, the Kohn–Sham equations, and the physical implications of the exchange–correlation approach.
- Analyzing and justifying the selection of exchange-correlation approaches, plane wave basis, and pseudopotentials for specific material systems based on accuracy, efficiency, and limitations
- Designing a DFT-based computational study to investigate the structure-property relationships of materials, including problem formulation, model selection, and appropriate simulation parameters.
- Analyzing, interpreting, and evaluating the results of DFT simulations while considering numerical uncertainty, theoretical assumptions, reproducibility, and methodological limitations.
- Communicating the results of the study and computational simulations of materials scientifically in the form of reports and presentations, as well as linking them to the latest research trends and cross-disciplinary implications.
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