Главная
Study mode:
on
1
Introduction
2
Outline
3
Context
4
Automation
5
Camoton
6
Example
7
Network
8
Data
9
Kinetic modeling
10
Uncertainty quantification
11
Transferability
12
General Remarks
13
The Most Fundamental Problem
14
Discretization Errors
15
Individual Absolute Errors
16
Error Compensation
17
Benchmark Results
18
Continuous Benchmarking
19
Knowledge Based Error Estimation
20
Examples
21
Gaussian Processes
22
Reaction Network Exploration
23
Soap Kernel
24
Standard Database
25
Multiconfiguration
26
DMRG
27
Entanglement Measures
28
Selection Algorithm
29
User Interface
30
Reference Data
31
D3 Correction
32
Training Data
33
Technical Details
34
Data Machine Learning
35
Automated Workflow
36
Related Work
37
Conclusion
38
References
Description:
Explore uncertainty quantification in quantum chemical methods through this 42-minute conference talk presented by Markus Reiher from ETH Zurich at IPAM's Large-Scale Certified Numerical Methods in Quantum Mechanics Workshop. Delve into topics such as automation, kinetic modeling, transferability, discretization errors, benchmark results, and continuous benchmarking. Examine knowledge-based error estimation, Gaussian processes, reaction network exploration, and multiconfiguration DMRG. Discover entanglement measures, selection algorithms, and user interfaces for quantum chemical calculations. Learn about reference data, D3 correction, training data, and automated workflows in the context of quantum chemistry. Gain insights into the fundamental problems and challenges in quantifying uncertainties in quantum chemical methods, and understand the importance of error compensation and data-driven machine learning approaches in this field.

Uncertainty Quantification of Quantum Chemical Methods - IPAM at UCLA

Institute for Pure & Applied Mathematics (IPAM)
Add to list
0:00 / 0:00