University Class with MatSQ

Virtual Lab Inc.

• This deck included syllabus and example calculations for the university class with MatSQ.�
• Only few examples are displayed. Please contact us if you need more supports or requests.

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• All rights reserved to Virtual Lab Inc.

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• Contact : minkyu.park@simulation.re.kr (Office : +82-2-3293-0204)

Introduction

• 100 USD/student (Graphite-100 Plan, educational purpose only)
• Materials Square Credit : 2,000 CPU hours provided per student
• Materials Square Credits will be expired by 6 weeks
• Estimated time consumption to the calculation (Conditions : Number of atoms in system < 30)
1. Single SCF calculation : < 24 CPU hours
2. Structural relaxation : < 48 CPU hours
3. Electronic structure calculation (DOS, Bands): < 48 Hours
4. https://www.materialssquare.com/sample/list

Pricing Model

• Vibrational Calculation
• IR Intensity
• Raman Spectrum

• Bond Dissociation Energy

• Optical Properties
• TDDFT calculation
• UV-Vis spectra

• Draw Molecule

• Analysis
• Molecular orbitals surfaces �(HOMO, LUMO,…)
• Charge population (Mulliken/Lowdin)
• Valence analysis
• Bond order analysis
• Density of States

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• Structural Relaxation

Feasible Calculation in MatSQ

• Polymer (Classical MD)
• Glass transition temperature
• Thermal expansion coefficient
• Viscosity
• Dielectric constant
• Solubility parameter
• Bulk/Young’s Modulus
• Shear modulus
• Poisson ratio

Computational Chemistry

• The purpose of this class is to introduce student to the basic concepts of computational chemistry and its goals, methods and application field.

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• In addition, student will learn how to design and perform calculations and analyzing the results for a variety of chemical problems and participate in hands-on calculations.

Computational Chemistry

1. Introduction to computational chemistry�----Quantum Mechanics
2. [Theory] Quantum mechanics – (Hartree Fock, Density Functional Theory, Basis sets)
3. [Lab.] Energy calculation (Energy, Optimize)+ Electronic structures analysis
4. [Theory+Lab.] Vibrational analysis (IR, Raman)
5. [Theory+Lab.] Transition State and reaction path (Saddle, IRC, NEB)
6. [Theory+Lab.] Bond Dissociation Energy
7. [Theory+Lab.] Optical properties (TDDFT, UV-Vis)�----Classical Mechanics
8. [Theory] MD simulation (Force Field) and Application
9. [Theory] Polymer properties
10. [Lab.] Thermal Properties (Tg, CTE, …)�----Machine Learning
11. [Theory+Lab.] Machine Learning

[Lab.] III. Energy calculation + Electronic structures analysis

1. Build Molecule structure (DB, Upload, Draw)
2. Simulation using Template mode (Geometry Optimization)
3. Compare results depending on the theory (HF vs DFT)
4. Analysis of results

[Lab.] III. Energy calculation + Electronic structures analysis

1. Build Molecule structure (DB, Load File, SMILES, 2D Draw)

.mol, .pdb .cif .xyz

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④ 2D Draw

① Using OpenDB

② load files

③ SMILES

[Lab.] III. Energy calculation + Electronic structures analysis

2. Simulation using Template mode

HF method /DFT method

[Lab.] III. Energy calculation + Electronic structures analysis

3. Compare results depending on the theory (HF vs DFT)

HF Method

DFT Method

[Lab.] III. Energy calculation + Electronic structures analysis

4. Analysis of results (Molecular orbital surfaces)

[Lab.] III. Energy calculation + Electronic structures analysis

4. Analysis of results (Charge population, bond order, …)

[Lab.] III. Energy calculation + Electronic structures analysis

4. Analysis of results (Charge population, bond order, …)

[Lab.] IV. Vibrational analysis

1. Molecular builder
2. IR intensity calculation
3. IR intensity analysis
4. Raman spectrum calculation
5. Raman spectrum analysis

[Lab.] IV. Vibrational analysis

1. Molecular builder

[Lab.] IV. Vibrational analysis

2. IR Calculation

[Lab.] IV. Vibrational analysis

3. IR intensity analysis

[Lab.] IV. Vibrational analysis

4. Raman Calculation

[Lab.] IV. Vibrational analysis

5. Raman spectrum analysis

Movie : Model Build + Calculation (optimize, vibration) + Analysis