Aula 10 - Parte 2
Renato Garcia Freitas
Aula 10 - Parte 2
47:17
Aula 10 - Parte 1
Renato Garcia Freitas
Aula 10 - Parte 1
57:30
Aula 9 - Parte 2
Renato Garcia Freitas
Aula 9 - Parte 2
42:27
Aula 9 - Parte 1
Renato Garcia Freitas
Aula 9 - Parte 1
1:00:05
Aula 8 - Parte 2
Renato Garcia Freitas
Aula 8 - Parte 2
54:14
Aula 8 - Parte 1
Renato Garcia Freitas
Aula 8 - Parte 1
1:03:05
Aula 7
Renato Garcia Freitas
Aula 7
59:12
Aula 6 - Parte 2
Renato Garcia Freitas
Aula 6 - Parte 2
56:52
Aula 6 - Parte 1
Renato Garcia Freitas
Aula 6 - Parte 1
48:00
Aula 5 - Parte 2
Renato Garcia Freitas
Aula 5 - Parte 2
1:02:36
Aula 5 - Parte 1
Renato Garcia Freitas
Aula 5 - Parte 1
49:50
Aula 4 - Parte 2
Renato Garcia Freitas
Aula 4 - Parte 2
42:21
Aula 4 - Parte 1
Renato Garcia Freitas
Aula 4 - Parte 1
1:03:41
Aula 3 - Parte 2
Renato Garcia Freitas
Aula 3 - Parte 2
1:01:35
Aula 3 - Parte 1
Renato Garcia Freitas
Aula 3 - Parte 1
51:45
Aula 2
Renato Garcia Freitas
Aula 2
2:07:22
Aula 3 - Parte 1
Renato Garcia Freitas
Aula 3 - Parte 1
51:45
Aula 1
Renato Garcia Freitas
Aula 1
1:15:20
Eletroquímica 1b: Overview of Electrode Processes
Renato Garcia Freitas
Eletroquímica 1b: Overview of Electrode Processes
1:44:57
Eletroquímica 1a: Overview of Electrode Processes
Renato Garcia Freitas
Eletroquímica 1a: Overview of Electrode Processes
3:01:14
DFT+U and DFT+U+V: Basic concepts and applications
Renato Garcia Freitas
DFT+U and DFT+U+V: Basic concepts and applications
57:22
Concluding remarks
Renato Garcia Freitas
Concluding remarks
5:37
Design of auxiliary systems and connectors for spectroscopy
Renato Garcia Freitas
Design of auxiliary systems and connectors for spectroscopy
1:02:58
Iron oxides and silicates at extreme conditions
Renato Garcia Freitas
Iron oxides and silicates at extreme conditions
1:03:44
Hands-on - Spectral properties of finite and extended systems using the KCW code
Renato Garcia Freitas
Hands-on - Spectral properties of finite and extended systems using the KCW code
1:29:51
KCW: an implementation of Koopmans functionals based on density-functional perturbation theory
Renato Garcia Freitas
KCW: an implementation of Koopmans functionals based on density-functional perturbation theory
46:47
Hands-on - Spectral properties of finite and extended systems using the Koopmans package
Renato Garcia Freitas
Hands-on - Spectral properties of finite and extended systems using the Koopmans package
1:04:24
Accelerating the calculation of Koopmans screening parameters using machine learning
Renato Garcia Freitas
Accelerating the calculation of Koopmans screening parameters using machine learning
27:04
Koopmans functionals in practice: minimization, screening coefficients
Renato Garcia Freitas
Koopmans functionals in practice: minimization, screening coefficients
52:34
Koopmans: Connection with the spectral potential
Renato Garcia Freitas
Koopmans: Connection with the spectral potential
44:54
Discussion
Renato Garcia Freitas
Discussion
17:01
Phonons and electron-phonon coupling using DFPT+U
Renato Garcia Freitas
Phonons and electron-phonon coupling using DFPT+U
1:04:52
Hands-on - First-principles calculation of Hubbard parameters
Renato Garcia Freitas
Hands-on - First-principles calculation of Hubbard parameters
1:54:24
Hands-on - DFT+U and DFT+U+V: How does it work
Renato Garcia Freitas
Hands-on - DFT+U and DFT+U+V: How does it work
1:08:40
Accelerating the calculation of Hubbard parameters using machine learning
Renato Garcia Freitas
Accelerating the calculation of Hubbard parameters using machine learning
27:47
First-principles calculation of Hubbard parameters using linear-response theory
Renato Garcia Freitas
First-principles calculation of Hubbard parameters using linear-response theory
59:20
Hands-on - Maximally localized Wannier functions using Wannier90
Renato Garcia Freitas
Hands-on - Maximally localized Wannier functions using Wannier90
1:26:40
Maximally localized Wannier functions
Renato Garcia Freitas
Maximally localized Wannier functions
1:01:42
Hands-on - DFT in practice: From simple to advanced functionals (LDA, GGA, meta-GGA, hybrids)
Renato Garcia Freitas
Hands-on - DFT in practice: From simple to advanced functionals (LDA, GGA, meta-GGA, hybrids)
2:01:55
Quantum ESPRESSO and MaX: Materials Design towards the Exascale
Renato Garcia Freitas
Quantum ESPRESSO and MaX: Materials Design towards the Exascale
12:37
Materials Cloud and AiiDAlab
Renato Garcia Freitas
Materials Cloud and AiiDAlab
11:16
Managing high-throughput workflows with AiiDA
Renato Garcia Freitas
Managing high-throughput workflows with AiiDA
11:22
Electronic and optical spectra from optimally-tuned functionals: the importance of exact constraints
Renato Garcia Freitas
Electronic and optical spectra from optimally-tuned functionals: the importance of exact constraints
1:02:35
Electronic-structure methods for materials science for better energies and real spectra
Renato Garcia Freitas
Electronic-structure methods for materials science for better energies and real spectra
1:13:29
Hands-On 6 - Quantum ESPRESSO
Renato Garcia Freitas
Hands-On 6 - Quantum ESPRESSO
44:18
Hands-On 5 - Quantum ESPRESSO
Renato Garcia Freitas
Hands-On 5 - Quantum ESPRESSO
23:42
Hands-On 4 - Quantum ESPRESSO
Renato Garcia Freitas
Hands-On 4 - Quantum ESPRESSO
26:21
Hands-On 3 - Quantum ESPRESSO
Renato Garcia Freitas
Hands-On 3 - Quantum ESPRESSO
42:02
Hands-On 2 - Quantum ESPRESSO
Renato Garcia Freitas
Hands-On 2 - Quantum ESPRESSO
48:15
QE tutorial 2022 - Welcome
Renato Garcia Freitas
QE tutorial 2022 - Welcome
8:47
Aula 1 - Computational materials modelling from first principles
Renato Garcia Freitas
Aula 1 - Computational materials modelling from first principles
1:00:16
Aula 2 - Many-body Schrodinger equation
Renato Garcia Freitas
Aula 2 - Many-body Schrodinger equation
1:45:37
Aula 3 - Density Functional Theory
Renato Garcia Freitas
Aula 3 - Density Functional Theory
1:52:38
Aula 4 - Equilibrium Structures of Materials: Fundamentals
Renato Garcia Freitas
Aula 4 - Equilibrium Structures of Materials: Fundamentals
1:14:17
Materials Modelling, Electrochemical and Materials Science: Energy Converter System
Renato Garcia Freitas
Materials Modelling, Electrochemical and Materials Science: Energy Converter System
1:32:54
Oxide surfaces: From isolated hydroxyls to the interaction with liquid water
Renato Garcia Freitas
Oxide surfaces: From isolated hydroxyls to the interaction with liquid water
1:38:06
Electron Transfer at Electrochemical Interfaces
Renato Garcia Freitas
Electron Transfer at Electrochemical Interfaces
2:10:55
Structure of electrode/electrolyte interfaces: From continuum to first-principles approaches
Renato Garcia Freitas
Structure of electrode/electrolyte interfaces: From continuum to first-principles approaches
1:51:51
EIS Spectrum Analyser
Renato Garcia Freitas
EIS Spectrum Analyser
21:45
Interview with Professor Walter Kohn / 54th meeting of Nobel Laureates in Lindau, Germany, 2004.
Renato Garcia Freitas
Interview with Professor Walter Kohn / 54th meeting of Nobel Laureates in Lindau, Germany, 2004.
25:59
A long journey in Density Functional Theory - DFT overview
Renato Garcia Freitas
A long journey in Density Functional Theory - DFT overview
49:10
Modeling of Impedance Data
Renato Garcia Freitas
Modeling of Impedance Data
1:55:31
Density Functional Theory Fundamentals
Renato Garcia Freitas
Density Functional Theory Fundamentals
12:00
CINE-DEC & AES Workshop
Renato Garcia Freitas
CINE-DEC & AES Workshop
2:50:44
Day 10 - Special guest lecture – Saving the world with electronic structure calculations
Renato Garcia Freitas
Day 10 - Special guest lecture – Saving the world with electronic structure calculations
1:10:40
Day 10 - Closing remarks
Renato Garcia Freitas
Day 10 - Closing remarks
16:10
Day 10 - Hands-on. AiiDA
Renato Garcia Freitas
Day 10 - Hands-on. AiiDA
3:13:21
Day 10 - High-throughput computing with the AiiDA platform
Renato Garcia Freitas
Day 10 - High-throughput computing with the AiiDA platform
36:00
Day 9 - Hands-on: QE on HPC and GPU systems
Renato Garcia Freitas
Day 9 - Hands-on: QE on HPC and GPU systems
2:25:34
Day 9 - Quantum ESPRESSO on HPC and GPU systems: parallelization and hybrid architectures
Renato Garcia Freitas
Day 9 - Quantum ESPRESSO on HPC and GPU systems: parallelization and hybrid architectures
1:44:38
Day 8 - Special guest lecture – TBA
Renato Garcia Freitas
Day 8 - Special guest lecture – TBA
1:05:42
Day 8 - Hands-on: AIMD/CPMD
Renato Garcia Freitas
Day 8 - Hands-on: AIMD/CPMD
1:53:09
Day 8 - AIMD/CPMD
Renato Garcia Freitas
Day 8 - AIMD/CPMD
1:36:43
Day 7 - Hands-on: Introduction to Magnetism
Renato Garcia Freitas
Day 7 - Hands-on: Introduction to Magnetism
2:34:31
Day 7 - Introduction to Magnetism
Renato Garcia Freitas
Day 7 - Introduction to Magnetism
1:53:54
Day 6 - Special guest lecture - Phonons and second-order structural phase transitions
Renato Garcia Freitas
Day 6 - Special guest lecture - Phonons and second-order structural phase transitions
1:33:03
Day 6 - Hands-on: TDDFPT
Renato Garcia Freitas
Day 6 - Hands-on: TDDFPT
1:48:44
Day 6 - Time-dependent density-functional perturbation theory
Renato Garcia Freitas
Day 6 - Time-dependent density-functional perturbation theory
1:45:06
Day 5 - Special guest lecture - Ab initio Spinorbitronics
Renato Garcia Freitas
Day 5 - Special guest lecture - Ab initio Spinorbitronics
1:15:35
Day 5 - Hand-on: DFPT
Renato Garcia Freitas
Day 5 - Hand-on: DFPT
1:59:29
Day 5 - Density-functional perturbation theory: phonons
Renato Garcia Freitas
Day 5 - Density-functional perturbation theory: phonons
1:36:18
Prof. Klaus Capelle / COLÓQUIO - IFUSP: 50 Anos das Equações Kohn-Sham
Renato Garcia Freitas
Prof. Klaus Capelle / COLÓQUIO - IFUSP: 50 Anos das Equações Kohn-Sham
1:14:25
Day 4 - Hands-on: Functionals
Renato Garcia Freitas
Day 4 - Hands-on: Functionals
2:01:37
Day 4 - Higher accuracy, strongly correlated materials (DFT+U),weakly bound systems (van der Waals)
Renato Garcia Freitas
Day 4 - Higher accuracy, strongly correlated materials (DFT+U),weakly bound systems (van der Waals)
1:47:56
Day 3 - Hands-on: Optimizations, NEB. Automating the workflow (PWTK)
Renato Garcia Freitas
Day 3 - Hands-on: Optimizations, NEB. Automating the workflow (PWTK)
2:05:21
Day 3 - Forces, stresses, geometry optimisation. Chasing saddle points: the NEB method
Renato Garcia Freitas
Day 3 - Forces, stresses, geometry optimisation. Chasing saddle points: the NEB method
1:40:12
Day 2 - Hands-on: SCF calculations + post-processing – part 2. Exercises
Renato Garcia Freitas
Day 2 - Hands-on: SCF calculations + post-processing – part 2. Exercises
1:57:05
Day 2 - Charge densities and potentials. Systems in 0-1-2-3D. Metals vs. insulators.
Renato Garcia Freitas
Day 2 - Charge densities and potentials. Systems in 0-1-2-3D. Metals vs. insulators.
1:42:25
Day 1 - Special guest lecture: Machine learning based ab initio molecular dynamics
Renato Garcia Freitas
Day 1 - Special guest lecture: Machine learning based ab initio molecular dynamics
1:30:40
Day 1 - Hands-on: How to compile Quantum ESPRESSO. SCF + post-processing – part1. XCrySDen & PWgui
Renato Garcia Freitas
Day 1 - Hands-on: How to compile Quantum ESPRESSO. SCF + post-processing – part1. XCrySDen & PWgui
1:17:48
Day 1 - QUANTUM ESPRESSO: overview and basic functionalities: SCF, PBC:Supercells & k-point sampling
Renato Garcia Freitas
Day 1 - QUANTUM ESPRESSO: overview and basic functionalities: SCF, PBC:Supercells & k-point sampling
1:39:54
Day 1 - Opening remarks and general instructions
Renato Garcia Freitas
Day 1 - Opening remarks and general instructions
11:40