Improving Descriptors and Understandings in Material Sciences Using Topological Data Analysis
Explore Topological Data Analysis applications in Material Sciences to enhance descriptors and deepen understanding of complex structures.
Introduction to Finite Element Analysis of Material Microstructure Properties in nanoHUB
Explore finite element analysis for material microstructures using OOF2. Learn FEA fundamentals, simulate stress distributions, and discover its applications in materials engineering and education.
High-Throughput Spectroscopy and Material Discovery by Beyond-DFT Work and Data-Analysis
Explore high-throughput spectroscopy and materials discovery using advanced computational methods, workflows, and data analysis frameworks for accelerated insights in materials science.
Stochastic Density Functional Theory - IPAM at UCLA
Explore stochastic density functional theory for efficient ground-state calculations in extended materials, including noise reduction techniques and applications in warm dense matter at elevated temperatures.
Twisted Transition Metal Dicalcogenides - Tests of Quantum Embedding and Theories
Explore quantum embedding theories and their application to twisted transition metal dicalcogenides, focusing on the Hubbard model and its relevance to experimental observations in materials science.
Atomistic-Scale Simulations of Realistic, Complex, Reactive Materials
Explore atomistic-scale simulations of complex, reactive materials using the ReaxFF method. Learn about recent developments in plasma simulations and applications in materials science and chemistry.
Density Functional Theory: Introduction and Applications
Explore Density Functional Theory fundamentals and applications using Quantum Espresso on nanoHUB. Learn to compute electronic structures, densities of state, total energies, and bulk modulus for materials.
Getting from DaFT to DeFT: An Introduction to Using DFT for 2D Materials
Comprehensive introduction to Density Functional Theory for 2D materials, covering fundamental concepts, applications, and practical implementation techniques.
Dynamical Disorder and Carrier Localization in Halide Perovskites
Explore dynamical disorder and carrier localization in halide perovskites, focusing on their soft structure, polaronic states, and computational modeling challenges.
Scaling up Materials Foundation Models - Lecture 4
Explore scaling materials foundation models for molecules and crystals, neural scaling laws, and generative materials modeling advancements.
AI Foundation Models for Materials Science
Explore AI foundation models' applications in materials science, focusing on advancements and potential breakthroughs in the field.
Spectral Properties of Finite and Extended Systems Using the KCW Code - QE Tutorial 2022
Explore spectral properties of finite and extended systems using KCW code in Quantum ESPRESSO, focusing on Hubbard and Koopmans functionals.
KCW: Implementation of Koopmans Functionals Based on DFPT - Advanced Quantum ESPRESSO Tutorial 2022
Explore Koopmans functionals implementation in Quantum ESPRESSO using density functional perturbation theory, enhancing electronic structure calculations.
QE Tutorial 2022 - Spectral Properties of Finite and Extended Systems
Explore spectral properties of finite and extended systems through hands-on exercises using Quantum ESPRESSO, focusing on Hubbard and Koopmans functionals.
Accelerating the Calculation of Koopmans Screening Parameters Using Machine Learning
Accelerate Koopmans screening parameter calculations with machine learning techniques in Quantum ESPRESSO, enhancing efficiency in computational materials science.
Phonons and Electron-Phonon Coupling Using DFPT+U - Advanced Quantum ESPRESSO Tutorial
Explore phonons and electron-phonon coupling using DFPT+U in Quantum ESPRESSO, focusing on advanced techniques for Hubbard and Koopmans functionals.
DFT+U and DFT+U+V: How Does It Work? - Hands-on Tutorial
Explore DFT+U and DFT+U+V methodologies in Quantum ESPRESSO through hands-on exercises, enhancing understanding of Hubbard-corrected density functional theory.
Accelerating the Calculation of Hubbard Parameters Using Machine Learning - QE Tutorial 2022
Learn advanced techniques for accelerating Hubbard parameter calculations in Quantum ESPRESSO using machine learning, with a focus on linear response methods and transferability.
Generative AI for Creative Design of Novel Materials
Explore generative AI techniques for innovative material design, focusing on creative approaches to develop novel materials with desired properties and functionalities.
Managing High-Throughput Workflows with AiiDA - Advanced Quantum ESPRESSO Tutorial
Explore managing high-throughput workflows with AiiDA for advanced Quantum ESPRESSO calculations, focusing on Hubbard and Koopmans functionals from linear response.
QE Tutorial 2022 - Materials Cloud and AiiDAlab
Explore Materials Cloud and AiiDAlab for advanced quantum calculations in this tutorial on Hubbard and Koopmans functionals from linear response.