Materials design with density functional theory (DFT): a casual introduction

Автор: Atoms to Materials

Загружено: 2024-03-19

Просмотров: 4269

Описание:

This video is a casual introduction to the fundamentals of density functional theory for materials design - no background knowledge required.

Further resources mentioned in the video:

1. Jain, A.; Shin, Y.; Persson, K. A. Computational Predictions of Energy Materials Using Density Functional Theory. Nature Reviews Materials 2016, 1 (1), 15004. https://doi.org/10.1038/natrevmats.20....
2. Marthinsen, Astrid. “Fundamentals and applications of density functional theory”. Virtual Simulation Lab, • Fundamentals and applications of density f...
3. Sholl, D. S.; Steckel, J. A. Density Functional Theory: A Practical Introduction; Wiley: Hoboken, N.J, 2009.

Chapter guide
00:00 Introduction
00:32 Li-ion battery - importance of materials design
01:26 Difficulty of modeling materials behavior: the Schrodinger equation
03:06 Density functional theory (DFT) fundamentals
03:55 The density functional
05:29 The charge density
07:00 Summary of DFT fundamentals
07:59 Limitations of DFT
08:17 DFT parameter choices
09:33 System size limitations and implications for materials modeling
11:42 Limitations to DFT physics
12:35 Translating to materials synthesis and manufacturing
13:11 Further resources

Materials design with density functional theory (DFT): a casual introduction

Доступные форматы для скачивания:

Скачать видео mp4

Информация по загрузке:

Скачать аудио mp3

Похожие видео

Fundamentals and applications of density functional theory

Fundamentals and applications of density functional theory

Decoding Phonon Dispersions: Atomic Vibrations to Materials Properties

Decoding Phonon Dispersions: Atomic Vibrations to Materials Properties

Density Functional Theory Part 1/2 (2019)

Density Functional Theory Part 1/2 (2019)

Machine Learning Meets Molecular Dynamics: A Crash Course in MLIPs for Solids

Machine Learning Meets Molecular Dynamics: A Crash Course in MLIPs for Solids

Density-Functional Theory (DFT) : three non-technical explanations

Density-Functional Theory (DFT) : three non-technical explanations

Using DFT to design new materials; From magnetoelectrics to a theory of everything.

Using DFT to design new materials; From magnetoelectrics to a theory of everything.

Может ли ИИ выполнить моделирование материалов? (vibe materials science)

Может ли ИИ выполнить моделирование материалов? (vibe materials science)

Introduction to ab-initio simulation in VASP | VASP Lecture

Introduction to ab-initio simulation in VASP | VASP Lecture

Цепи Маркова — математика предсказаний [Veritasium]

Цепи Маркова — математика предсказаний [Veritasium]

Vikram Gavini - DFT 1 - Density functional theory - IPAM at UCLA

Vikram Gavini - DFT 1 - Density functional theory - IPAM at UCLA

pymatgen tutorial #4: Structure transformations, symmetry analysis, & local environments

pymatgen tutorial #4: Structure transformations, symmetry analysis, & local environments

Introduction to density functional theory (DFT) for battery research

Introduction to density functional theory (DFT) for battery research

3. From many-body to single-particle: Quantum modeling of molecules

3. From many-body to single-particle: Quantum modeling of molecules

Introduction to Density Functional Theory (DFT)

Introduction to Density Functional Theory (DFT)

Intro to DFT - Day 1: Density-functional theory - Nicola Marzari

Intro to DFT - Day 1: Density-functional theory - Nicola Marzari

The very basics: What is Density Functional Theory and what problems does it solve?

The very basics: What is Density Functional Theory and what problems does it solve?

M Harbola - An Introduction to Density Functional Theory

M Harbola - An Introduction to Density Functional Theory

DFT primer (1) --- An introduction to DFT calculation using VASP

DFT primer (1) --- An introduction to DFT calculation using VASP

What is Density Functional Theory (DFT)

What is Density Functional Theory (DFT)

Density Functional Theory: Introduction and Applications

Density Functional Theory: Introduction and Applications