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#Electronic Structure Theory

Showing: 20 courses
The Julia Programming Language

A Mathematical Look at Electronic Structure Theory - JuliaCon 2021 Workshop

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Explore density-functional theory and numerical techniques for solving it using Julia. Learn about discretization, solution algorithms, and practical implementation with hands-on coding exercises.
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9 Lesons
3 hours 1 minute
On-Demand
Free-Video
The Julia Programming Language

DFTK - A Julian Approach for Simulating Electrons in Solids

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Introducing DFTK: A Julia package for density-functional theory simulations, offering flexibility for practical calculations and mathematical development in electronic structure research.
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20 Lesons
26 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Detailed Introduction to Input Options in Quantum Chemistry

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Explore input options in quantum chemistry with Prof. Choi. Gain insights into fundamental concepts and advanced techniques for both beginners and experienced practitioners.
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1 Lesons
12 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Finite-Size Error and Its Correction in Energy Calculations for Periodic Systems

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Explore finite-size errors in periodic systems, focusing on Hartree-Fock and MP2 theories. Learn about convergence rates, Madelung-constant correction, and the staggered mesh method for improved calculations.
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13 Lesons
49 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Large-Coupling Strength Expansion in DFT and Hartree-Fock Adiabatic Connections

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Explore large-coupling strength expansions in DFT and Hartree-Fock adiabatic connections, examining their applications in quantum chemistry and electronic structure theory.
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10 Lesons
45 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Many-Electron Effective Hamiltonians from Similarity Renormalization Group

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Explore many-electron effective Hamiltonians using similarity renormalization group, focusing on bond-breaking reactions, spin states, and excited states of molecules with near-degenerate electronic structures.
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13 Lesons
50 minutes
On-Demand
Free-Video
QChemSoftware

Q-Chem: An Engine for Innovation - 2024 Virtual Winter School in Computational Chemistry

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Explore recent developments and new features in Q-Chem code with Martin Head-Gordon from UC Berkeley, highlighting advancements in computational chemistry software.
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1 Lesons
36 minutes
On-Demand
Free-Video
QChemSoftware

New Features in Q-Chem 6 - 2023 Virtual Winter School in Computational Chemistry

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Explore the latest advancements in computational chemistry software with insights on Q-Chem 6.0 and upcoming features in version 6.1, enhancing your research capabilities.
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1 Lesons
30 minutes
On-Demand
Free-Video
QChemSoftware

Introduction to Coupled Cluster EOM Exercises - 2023 Virtual Winter School in Computational Chemistry

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Introduction to coupled cluster exercises, guiding participants through practical applications of concepts from the previous lecture on coupled cluster calculations.
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1 Lesons
11 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Multireference Quantum Chemistry for Exploring Potential Energy Surfaces

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Explore potential energy surfaces using advanced multireference quantum chemistry techniques. Gain insights into complex molecular systems and their behavior.
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1 Lesons
28 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Calculation of Exciton Couplings Based on Density-Functional Tight-Binding Approach with Spin-Restricted Ensemble-Referenced Kohn-Sham Method

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Explore density-functional tight-binding and spin-restricted ensemble-referenced Kohn-Sham methods for calculating exciton couplings in quantum chemistry.
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1 Lesons
28 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

High-Level Multireference Computations Using COLUMBUS - Going Open-Source

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Explore advanced multireference computational techniques using COLUMBUS, now open-source. Learn from expert Felix Plasser about cutting-edge quantum chemistry methods.
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1 Lesons
25 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Many-Body Green's Function and State-Specific CI Methods for Excited States

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Explore advanced computational methods for excited states, including many-body Green's function and state-specific CI techniques, with expert Pierre-Francois Loos.
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1 Lesons
34 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Reduced-Scaling CC Theory in the Frequency and Time Domains

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Explore reduced-scaling coupled cluster theory applications in frequency and time domains with expert T. Daniel Crawford's insights.
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1 Lesons
33 minutes
On-Demand
Free-Video
QCHEM LAB at KNU

Approaching Exact Quantum Chemistry by Semi-Stochastic and Selected-CI-Driven CC Computation

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Explore advanced quantum chemistry techniques, including semi-stochastic methods and selected-CI-driven CC computation, for achieving near-exact results.
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1 Lesons
34 minutes
On-Demand
Free-Video
Institute for Pure & Applied Mathematics (IPAM)

Time-Dependent Hamiltonian Simulation of Highly Oscillatory Dynamics - IPAM at UCLA

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Explore highly oscillatory dynamics in quantum systems, focusing on efficient simulation algorithms for time-dependent Hamiltonians with applications in various scientific fields.
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11 Lesons
35 minutes
On-Demand
Free-Video
Cambridge Materials

Solvated Electron: First Principles and Machine Learning Approaches

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Explore advanced modeling of solvated electrons using machine learning, overcoming challenges in accuracy and efficiency to study structure, dynamics, and properties across temperatures.
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10 Lesons
21 minutes
On-Demand
Free-Video
QMCPACK

New Correlation-Consistent Effective Core Potentials

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Explore new correlation-consistent effective core potentials for quantum chemistry calculations, enhancing accuracy and efficiency in molecular simulations.
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1 Lesons
29 minutes
On-Demand
Free-Video
QMCPACK

Orbital Optimization - QMCPACK Workshop 2023

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Explore advanced techniques in quantum mechanics with a focus on orbital optimization methods and their applications in computational physics.
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1 Lesons
28 minutes
On-Demand
Free-Video
Erwin Schrödinger International Institute for Mathematics and Physics (ESI)

Relativistic Effects for Exchange Interactions and Spin-Dynamics Simulation

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Explore relativistic effects on exchange interactions and spin-dynamics simulation, bridging electronic structure theory with atomistic magnetization dynamics. Gain insights into skyrmion formation and multiscale methods.
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1 Lesons
33 minutes
On-Demand
Free-Video