Day 1: Software Installation, Configuration and Computational Environment Setup

Learning Objectives

• Install and configure all required software packages. Verify software integration through test calculations.

• Understand the complete computational workflow used throughout the training.

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Hands-on Exercise - Participants will:

• Install Quantum ESPRESSO, Configure pseudopotential libraries. Execute sample SCF calculation

• Troubleshoot common installation and configuration issues

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Expected Learning Outcome

• Participants will establish a fully configured and validated computational environment that is ready for all advanced material property calculations covered in the training.

Day 2: Equation of State (EOS) and Structural Characterization

Learning Objectives

• Understand the relationship between crystal structure and total energy. Determine equilibrium structural parameters. Calculate bulk modulus using first-principles calculations.

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Theory

• Fundamentals of Equation of State, Energy–Volume relationship, Birch-Murnaghan Equation of State, Structural stability

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Hands-on Exercise - Participants will:

• Generate multiple lattice parameters. Perform automated Energy–Volume calculations. Construct EOS curve. Fit Birch-Murnaghan equation

• Determine: Equilibrium lattice parameter, Equilibrium volume, Bulk modulus, Pressure derivative of bulk modulus

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Expected Learning Outcome

• Participants will accurately determine structural properties and evaluate the compressibility of crystalline materials.

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Day 3: Elastic Constants and Mechanical Properties/Characterization

Learning Objectives

• Evaluate the mechanical stability of crystalline materials, Understand stress-strain relationships, Compute engineering mechanical properties.

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Theory

• Elastic tensor, Stress–strain relationship, Mechanical stability criteria, Voigt approximation, Reuss approximation, Hill approximation, Elastic anisotropy

 

Hands-on Exercise - Participants will calculate:

• Elastic constants (Cij), Bulk modulus, Shear modulus, Young's modulus, Poisson's ratio, Elastic anisotropy index, Mechanical stability

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Expected Learning Outcome

Participants will compute complete mechanical properties and determine the structural stability of crystalline materials.

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Day 4: Thermodynamic Properties/Characterization (Phonon Computations)

Learning Objectives

• Understand temperature-dependent thermodynamic behavior, Evaluate vibrational contributions to material stability, Compute important thermodynamic functions.

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Theory

• Harmonic approximation, Vibrational thermodynamics, Temperature-dependent properties, Thermodynamic stability, Importance of free energy calculations

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Hands-on Exercise - Participants will calculate:

• Helmholtz free energy, Internal energy, Entropy, Heat capacity (Cv), Temperature-dependent thermodynamic functions

 

Expected Learning Outcome

• Participants will evaluate thermodynamic stability and understand temperature-dependent material behavior.

 

Day 5: Thermal Expansion and Debye Temperature

Learning Objectives

• Investigate thermal behavior of crystalline materials, Determine thermal expansion characteristics, Estimate Debye temperature from first-principles calculations.

 

Theory

• Thermal expansion mechanism, Debye theory, Quasi-harmonic approximation, Temperature-dependent lattice parameters, Volume expansion

 

Hands-on Exercise - Participants will calculate:

• Thermal expansion coefficient, Debye temperature, Temperature-dependent lattice parameters, Unit-cell volume expansion

 

Expected Learning Outcome

• Participants will evaluate thermal response and thermal stability of crystalline materials over a wide temperature range.

 

Day 6: Optical Properties of Materials (TD-DFT Computations)

Learning Objectives

• Understand optical response of crystalline materials, Calculate important optical constants, Interpret optical spectra for advanced materials.

 

Theory

• Optical transitions, Complex dielectric function, Optical response of semiconductors, Optical constants, Applications in optoelectronic materials

 

Hands-on Exercise - Participants will calculate:

• Real dielectric function (ε₁), Imaginary dielectric function (ε₂), Optical absorption spectrum, Reflectivity, Refractive index, Extinction coefficient, Electron energy-loss function (ELF)

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Expected Learning Outcome

• Participants will generate publication-quality optical spectra and interpret optical behavior using first-principles calculations.

 

Day 7: Electronic Properties: Partial Density of States (PDOS) and Carrier Effective Mass

 

Learning Objectives

• Investigate the electronic structure of crystalline materials, Identify orbital contributions responsible for electronic behavior, Calculate carrier effective masses for semiconductor applications.

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Theory

• Density of States (DOS), Partial Density of States (PDOS), Orbital-resolved electronic structure, Valence Band Maximum (VBM), Conduction Band Minimum (CBM), Effective mass theory, Electron and hole mobility (Quantitative)

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Hands-on Exercise - Participants will perform:

1. Partial Density of States (PDOS) and Carrier Effective Mass

• Atomic projected DOS calculations, Orbital projected DOS calculations (s, p and d orbitals), Orbital contribution analysis near the Fermi level, Identification of VBM and CBM orbital characteristics

• Electron effective mass, Hole effective mass, High-symmetry k-path generation, Comparison with reported literature values

 

Expected Learning Outcome

Participants will analyze orbital-resolved electronic structures, determine charge carrier effective masses, and correlate electronic properties with semiconductor, photovoltaic, photocatalytic, thermoelectric, and electronic material performance.