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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Methods and Experimental Approaches for Uncertainty Quantification and Propagation, Model Validation, and Stochastic Predictions
Presentation Title Uncertainty Quantification in Density Functional Theory: Non-intrusive vs. Intrusive Methodologies
Author(s) David Mebane, Wilfredo Ibarra-Hernandez, Aldo Humberto Romero
On-Site Speaker (Planned) David Mebane
Abstract Scope Density functional theory (DFT) makes computational materials science into a practical tool for materials discovery. This contribution will examine the question of the best method to quantify “model form” error in DFT due to the functional form of the exchange correlation energy – that is, error due to its inherent physical approximations. Model-based Bayesian calibration in both intrusive and non-intrusive modes will be discussed. Intrusive methods locate the uncertainty within the DFT model itself, leading to stochastic predictions across chemistries and structures, but are challenging to implement. Recent results that speak to the feasibility of intrusive UQ for DFT will be presented.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Novel Method of Analyzing Constitutive Model Parameters Using Canonical Correlation Analysis
A Statistical FEA Method for Predicting Glass Fracture in Consumer Electronic Products
Advancements in Parameterization and Validation of Empirical Potentials
An Integrated Microstructure Development and Crystal Plasticity Approach with Uncertainty Quantification for Multi-scale Constitutive Model Development.
Automatized Convergence and Error Analyses for High Precision Density Functional Theory Calculations
B-1: Error Reduction in Cross-Sectional Measurements of Materials from Imaged Grayscale Volumes
B-2: Fidelity in Gas Dynamics Simulations
B-3: Numerical Simulation of Ultrasonic Propagation in Calcium Ferrite Melt
B-4: Ab Initio Scaling Laws for the Formation Energy of Interstitial Defect Clusters in Body-centered-cubic Metals
B-5: Coupled Elasto-plastic Self-consistent and Finite Element Crystal Plasticity Modeling: Applications to Sheet Metal Forming Processes
B-6: Finite Element Prediction of Single Particle Cold Spray Impact
B-7: Numerical Simulation of the Mechanical Behavior of Zr-Nb Alloys over a Wide Range of Strain Rates
Community-driven Benchmark Problems for Phase Field Modeling
Density Functionals and the Finite Temperature Properties of Ferroelectric Oxides
Development of Semi-Empirical Potentials Suitable for Simulation of Phase Transformations in Titanium
Evaluation and Comparison of Classical Interatomic Potentials through a User-friendly Interactive Web-interface
Evaluation of Atomistic Potentials for Silicon
Finite Element Analysis of Influence of Phase Distribution and Shape Variation of Phases on Charge Transport in a Dual Phase System
Functional Uncertainty Quantification in Materials Modeling
Hierarchical Multiscale Modeling and Parametric Analysis of Polyvinyl Alcohol/Montmorillonite Nanocomposites
Information-theoretic Tools for Uncertainty Quantification of High Dimensional Stochastic Models
Molecular Dynamics, Dislocation Interactions and Uncertainty
Numerical Simulation of Electomagnetic Field, Flow Field, and Temperature Field in Secondary Cooling Zone of Round Billet under the Impact of Pulsed Magneto-oscillation
Peierls Barrier in Ta-W Alloys: Estimating Aleatory Variability
Quantifying Material Variability and Uncertainty for Welded and Additively-manufactured Structures Using Multiscale A Posteriori Error-estimation Techniques
Quantifying Uncertainty from (Pseudo)potentials for First Principles and Classical Atomistic Simulations
Uncertainty Quantification in Density Functional Theory: Non-intrusive vs. Intrusive Methodologies
Uncertainty Quantification in the Multiscale Simulation of Materials
Uncertainty Quantification of Classical Interatomic Potentials
Uncertainty Quantification, Molecular Dynamics, and the Glass-Transition Temperature of Aerospace Polymers
Using Information Geometry to Relate Parametric Uncertainty and Model Predictivity
Using Metropolis-Hasting Algorithm to Calibrate NiTi Precipitation Model Implemented in MatCalc© Code
Validation and Uncertainty Assessment of Bond-order Potentials for Transition Metals

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