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MaX School on Advanced Materials and Molecular Modelling with Quantum ESPRESSO-Day 8 Morning

Int'l Centre for Theoretical Physics
29.2K subscribers
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2.2K views Streamed 3 years ago
The school will introduce students and young researchers to materials and molecular modelling with Quantum ESPRESSO (QE), covering basic concepts, recent advances and developments, with emphasis on density-functional-theory (DFT) based methods and High-Performance Computing (HPC). Computational methods in electronic structure theory are a powerful tool for the understanding and the prediction of materials properties at the atomistic level. The combination of the progresses made by condensed matter theory with the increasing computing capabilities provided in HPC centers foster a great interest in computational materials science. A …...more
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Initial Molecular Dynamics

3:55

Introduction to the Basic Concepts of Molecular Dynamics

4:19

What Is Molecular Dynamics

5:03

Periodic Boundary Conditions

8:56

Twisted Boundary Conditions

12:20

Verlet Algorithm

16:55

Ergodic Hypothesis

31:28

Equipartition Theorem

34:00

Pair Correlation Function

48:48

Van Der Waals Coefficient

1:04:50

Energy of Equilibrium

1:05:17

Steepest Descent

1:27:53

How Do You Select the Initial Position of the Water Molecules

2:20:54

Cell File

2:23:07

Integrate a Second Order Differential Equations

2:29:47
MaX School on Advanced Materials and Molecular Modelling with Quantum ESPRESSO-Day 8 Morning
The school will introduce students and young researchers to materials and molecular modelling with Quantum ESPRESSO (QE), covering basic concepts, recent advances and developments, with emphasis on density-functional-theory (DFT) based methods and High-Performance Computing (HPC). Computational methods in electronic structure theory are a powerful tool for the understanding and the prediction of materials properties at the atomistic level. The combination of the progresses made by condensed matter theory with the increasing computing capabilities provided in HPC centers foster a great interest in computational materials science. Ab-initio electronic structure software like (QE) makes easily available such potentialities to a wide audience of scientists and students. The school aims to train beginners in computational materials sciences to the efficient use of QE on modern massively parallel architectures, with special emphasis on the emerging architectures based on GPGPUs and on the use of advanced tools for generating, managing, storing, and sharing results.

Int'l Centre for Theoretical Physics

29.2K subscribers