Day 1: Program Orientation, Software Setup, and Computational Environment Validation

• Program Orientation

  • Introduction to the training program, learning objectives, course structure, and expected outcomes.

  • Overview of the computational workflow that will be followed throughout the program.

• Introduction to Quantum ESPRESSO and BURAI

  • Fundamentals of Density Functional Theory (DFT) and its role in computational materials science.

  • Overview of the Quantum ESPRESSO simulation package: Capabilities, applications, and limitations for electronic structure calculations and materials modelling.

  • Introduction to the BURAI graphical user interface and its integration with Quantum ESPRESSO.

• Software Installation and Configuration

  • Installation and configuration of BURAI and Quantum ESPRESSO.

  • Installation of VESTA for crystal structure visualization and designing.

  • Installation of Avogadro for molecular and crystal structure construction.

  • Execution of benchmark calculations to validate the integration between BURAI and Quantum ESPRESSO.

  • Troubleshooting common installation and configuration issues across Windows Operating Systems and hardware configurations.

Day 2: Preparing and Validating First-Principles DFT Calculations

• Understanding the Quantum ESPRESSO Input Structure

  • Comprehensive discussion of Quantum ESPRESSO input file architecture and essential control parameters.

• Selection of Pseudopotentials

  • Introduction to pseudopotential theory. Comparative analysis of Projector Augmented Wave (PAW) and Ultrasoft Pseudopotentials (USPP).

  • Guidelines for selecting appropriate pseudopotentials based on computational accuracy, efficiency, and research objectives.

• Crystal Structure Engineering

  • Designing defect, doped and substituted crystal structures through atomic substitution: best practices

• Hands-on DFT Calculation: Silicon Cubic Crystal

  • Performing the first Self-Consistent Field (SCF) calculation.

  • Interpreting total energy and SCF convergence behaviour.

• Convergence Testing and Parameter Optimization

  • Systematic estimation of kinetic energy cutoff for wavefunctions (ecutwfc) and charge density (ecutrho).

  • Understanding the relationship between computational cost and simulation accuracy.

  • Establishing convergence criteria using quantitative energy analysis.

Day 3: Brillouin Zone Sampling and Electronic Structure Analysis

• Reciprocal Space and Convergence of Brillouin Zone Sampling

  • Introduction to reciprocal space and the Brillouin zone.

  • Understanding lattice-dependent k-point grids and their influence on computational accuracy.

  • Best practices for selecting and optimizing k-point meshes for different crystal systems.

  • Systematic evaluation of k-point convergence.

• Validation of Computational Results: Rapid Band Gap Estimation from SCF Calculations

  • Strategies for validating first-principles calculations and ensuring reproducibility.

  • Efficient estimation of band gaps directly from Self-Consistent Field (SCF) calculations.

  • Ionic Crystal: Band gap calculation of MgAl₂O₄ (Magnesium Aluminate Spinel). Verification of structural parameters before electronic structure calculations.

  • Covalent Molecular Crystal: Band gap calculation of C₆₀ Fullerene.

• Validation Using Experimental and Database References

  • Comparing computed band gap values with published literature.

  • Utilizing the Materials Project database to validate computational results and assess simulation accuracy.

• Importing Crystal Structures from Materials Databases

  • Importing and preparing crystal structures from the Materials Project database in BURAI for Quantum ESPRESSO simulations.

Day 4: Magnetic Property Calculations and Spin-Polarized Electronic Structure Analysis

• Spin Configurations in Quantum ESPRESSO

  • Difference between spin-polarized (collinear) and non-spin-polarized calculations.

  • Selection of appropriate magnetic models based on the material system under investigation.

• Initial Magnetic Moment (Starting Magnetization)

  • Physical significance of the starting magnetization (starting_magnetization) parameter.

  • Guidelines for assigning initial spin values (Z) for transition metals and magnetic ions.

• Convergence and Parameter Optimization

  • Systematic estimation of convergence parameters for magnetic calculations.

• Evaluation of Magnetic Properties

  • Calculation and interpretation of total magnetic moment and absolute magnetic moment.

• Magnetic Behavior in Mixed-Valence and Spinel Materials

  • Interpretation of site-dependent magnetic behavior in complex crystal structures.

  • Analysis of magnetic moments for chemically identical elements in different oxidation states.

  • Case studies involving mixed oxides and spinel crystal structures.

Day 5: Structural Optimization and Geometry Relaxation of Crystalline Materials

• Fundamentals of Structural Optimization

  • Understanding the importance of obtaining equilibrium crystal structures prior to property calculations.

  • Overview of the structural optimization algorithms implemented in Quantum ESPRESSO.

• Hands-on Structural Optimization

  • Structural optimization of phosphorus-doped silicon (Si-P) as a representative doped semiconductor.

  • Preparation of the optimized crystal model and interpretation of relaxation results.

• Energy Convergence and Optimization Criteria

  • Understanding the role of total energy minimization during structural relaxation.

  • Relationship between energy convergence thresholds (ΔE), computational accuracy, and simulation time.

• Variable-Cell vs. Fixed-Cell Optimization

  • Comparison of Variable-Cell Relaxation (vc-relax) and Fixed-Cell Relaxation (relax) methodologies.

  • Criteria for selecting the appropriate optimization strategy for different classes of materials.

  • Applications of fixed-cell optimization for doped crystals, nanostructures, surfaces, and layered materials.

• Force Minimization and Structural Stability

  • Residual force minimization to internationally accepted convergence thresholds.

• Analysis of Optimization Results

  • Monitoring structural evolution throughout the optimization process.

  • Correlating total energy reduction with atomic and lattice relaxation.

  • Evaluation of changes in bond lengths, bond angles, lattice parameters, and unit-cell volume.

Day 6: Nanostructure Modelling and Quantum Confinement in Low-Dimensional Materials

• Introduction to Nanostructure Modelling and Quantum Confinement Effect

  • Fundamentals of atomistic Modelling of nanostructured materials using the cluster approach.

  • Quantum confinement: Relationship between nanocluster dimensions and optical properties.

• Supercell Design for Nanostructure Calculations

  • Selection of vacuum spacing to eliminate interactions between periodic images.

• Hands-on Case Study: Gold Nanostructures Construction Using VESTA

  • Step-by-step design of spherical nanoclusters from bulk crystal models using VESTA for Quantum ESPRESSO simulations.

  • Construction of spherical gold (Au) nanoclusters with different particle sizes.

  • Investigation of size-dependent structural and electronic properties.

• Hands-on Case Study: CdSe Semiconductor Nanocrystals

  • Design and Modelling of CdSe nanocrystals with cation-rich and anion-rich surface terminations.

• Analysis and Interpretation of Results

  • Evaluation of size-dependent structural relaxation and electronic properties.

Day 7: Two-Dimensional Materials Modelling and Surface Structure Design

• Introduction to Two-Dimensional (2D) Materials

  • Fundamentals of two-dimensional materials and their unique structural, electronic, and surface properties.

• Monolayer Unit Cell Construction

  • Step-by-step construction of monolayer unit cells for representative materials using VESTA.

  • Development of computational models for: Gold (Au), Graphene, Molybdenum Disulfide (MoS₂)

• Validation with Published Literature

  • Comparison of lattice parameters, bond lengths, and crystal symmetry with experimentally reported and computational literature values.

• Vacuum Region and Periodic Boundary Conditions

  • Selection of appropriate vacuum thickness for Eliminating artificial interactions between periodically repeated images.

• Hands-on Computational Modelling

  • Construction and optimization of graphene and monolayer MoS₂ models.

• Analysis and Interpretation of Results

  • Assessment of the influence of vacuum spacing on computational accuracy.

Day 8: Heterostructure Design and Interface Engineering

• Introduction to van der Waals Heterostructures

  • Fundamentals of heterostructure design using low-dimensional materials.

• Construction of Hybrid Material Systems

  • Step-by-step design of a C₆₀ Fullerene–Graphene heterostructure.

  • Selection of appropriate supercell dimensions for minimizing lattice mismatch.

• Interfacial Geometry Optimization

  • Comparative evaluation of multiple adsorption sites, intermolecular distances, and molecular orientations.

  • Investigation of different molecular orientations and adsorption configurations.

  • Identification of energetically favourable interface geometries prior to DFT calculations.

• Surface Functionalization of Layered Materials

  • Strategies for functionalizing two-dimensional materials to modify structural and electronic properties.

• Classical Energy Minimization

  • Geometry optimization using classical molecular mechanics prior to Density Functional Theory calculations.

  • Advantages of classical pre-optimization for reducing computational cost and improving DFT convergence.

Day 9: Electronic Band Structure and Density of States (DOS) Analysis

• Fundamentals of Electronic Structure

  • Introduction to electronic band structure and Density of States (DOS) calculations.

• Electronic Band Structure Calculations

  • Workflow for performing band structure calculations using Quantum ESPRESSO.

  • Selection of high-symmetry k-point paths within the Brillouin zone.

  • Generation and visualization of electronic band dispersion diagrams.

• Band Gap Determination

  • Accurate determination of band gap values from electronic band structures.

  • Comparison of band gap values obtained from SCF calculations and band structure analysis.

• Direct and Indirect Band Gap Analysis

  • Identification of direct and indirect band gap semiconductors from band structure plots.

• Charge Carrier Transport Properties

  • Estimation of electron and hole effective masses from the curvature of electronic bands.

  • Relationship between effective mass, carrier mobility, and electronic transport properties.

• Density of States (DOS) Calculations

  • Total Density of States (TDOS) calculations and interpretation.

  • Understanding the contribution of electronic states near the Fermi level.

• Electronic Transitions and Density of States

  • Interpretation of DOS plots to understand transition probability, optical absorption, and electronic conductivity.

  • Discussion of the complementary roles of band structure and DOS in electronic property analysis.

• Validation and Interpretation of Results

  • Comparison of computed electronic properties with published theoretical and experimental literature.

Day 10: Molecular Dynamics Simulations and Gas–Surface Interaction Analysis

• Introduction to Molecular Dynamics (MD) Simulations

  • Fundamentals of Molecular Dynamics and its applications of MD in adsorption, diffusion, catalysis, energy storage, and gas sensing.

• Modelling Gas–Surface Interactions

• Preparation of simulation systems for: Construction of gas (Hydrogen (H₂), Nitrogen (N₂), Carbon Dioxide (CO₂) and Ethylene (C₂H₄) adsorption models on graphene surfaces.

  • Selection of initial adsorption configurations and simulation parameters.

• Time-Dependent Adsorption Dynamics

  • Analysis of molecular trajectories, adsorption pathways, and interaction stability as a function of simulation time.

• Temperature and Pressure Effects

  • Influence of temperature on molecular adsorption and structural stability.

  • Effect of pressure and simulation conditions on gas–surface interactions.

• System Equilibration

  • Importance of equilibration prior to production simulations. Best practices for obtaining reliable and reproducible MD trajectories.

  • Monitoring energy, temperature, and structural stability during equilibration.

• Interaction Energy Analysis

  • Calculation and interpretation of gas adsorption (interaction) energies.

  • Evaluation of adsorption strength and molecular stability on graphene.

  • Comparative analysis of different gas molecules based on their adsorption characteristics.

• Validation and Interpretation of Results

  • Comparison of computed adsorption energies and structural parameters with published theoretical and experimental literature.