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Fidelity is a fundamental measure for the closeness of two quantum states, which is important both from a theoretical and a practical point of view. Yet, in general, it is difficult to give good estimates of fidelity, especially when one…
Quantum computing technology may soon deliver revolutionary improvements in algorithmic performance, but these are only useful if computed answers are correct. While hardware-level decoherence errors have garnered significant attention, a…
We present a practical scheme for performing error estimates for Density Functional Theory calculations. The approach which is based on ideas from Bayesian statistics involves creating an ensemble of exchange-correlation functionals by…
Proper quantification and propagation of uncertainties in computational simulations are of critical importance. This issue is especially challenging for CFD applications. A particular obstacle for uncertainty quantifications in CFD problems…
Accurate and efficient simulation tools are essential in robotics, enabling the visualization of system dynamics and the validation of control laws before committing resources to physical experimentation. Developing physically accurate…
The methods commonly used for numerical differentiation, such as the "center-difference formula" and "four-points formula" are unusable in simulations or real-time data analysis because they require knowledge of the future. In Bard'11, an…
We present batching as an omnibus device for uncertainty quantification using simulation output. We consider the classical context of a simulationist performing uncertainty quantification on an estimator $\theta_n$ (of an unknown fixed…
The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…
Verifying the correctness of Bayesian computation is challenging. This is especially true for complex models that are common in practice, as these require sophisticated model implementations and algorithms. In this paper we introduce…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
The application of effective field theory (EFT) methods to nuclear systems provides the opportunity to rigorously estimate the uncertainties originating in the nuclear Hamiltonian. Yet this is just one source of uncertainty in the…
High-fidelity decoding of quantum error correction codes relies on an accurate experimental model of the physical errors occurring in the device. Because error probabilities can depend on the context of the applied operations, the error…
We discuss certain basic features of the equation-free (EF) approach to modeling and computation for complex/multiscale systems. We focus on links between the equation-free approach and tools from systems and control theory (design of…
Upcoming experiments such as the SKA will provide huge quantities of data. Fast modelling of the high-redshift 21cm signal will be crucial for efficiently comparing these data sets with theory. The most detailed theoretical predictions…
Quantum computers herald the arrival of a new era in which previously intractable computational problems will be solved efficiently. However, quantum technology is held down by decoherence, a phenomenon that is omnipresent in the quantum…
The requirements for accurate numerical simulation are increasing constantly. Modern high precision physics experiments now exceed the achievable numerical accuracy of standard commercial and scientific simulation tools. One example are…
Laser beam welding is a non-contact joining technique that has gained significant importance in the course of the increasing degree of automation in industrial manufacturing. This process has established itself as a suitable joining tool…
Computer programs may go wrong due to exceptional behaviors, out-of-bound array accesses, or simply coding errors. Thus, they cannot be blindly trusted. Scientific computing programs make no exception in that respect, and even bring…