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Digital Twin (DT) technologies are transforming manufacturing by enabling real-time prediction, monitoring, and control of complex processes. Yet, applying DT to deformation-based metal forming remains challenging because of the strongly…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Lock-in Thermography (LIT) is a type of Infrared Thermography (IRT) that can be used as a useful non-destructive testing (NDT) technique for the detection of subsurface anomalies in objects. Currently, LIT fails to estimate the thickness at…
Atom probe tomography (APT) is a powerful microscopy technique to characterize nano-sized clusters of the alloying elements in the bulk of reactor pressure vessel (RPV) steels. These clusters are known to dominantly determine the evolution…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
This text describes a method to simultaneously reconstruct flow states and determine particle properties from Lagrangian particle tracking (LPT) data. LPT is a popular measurement strategy for fluids in which particles in a flow are…
A retinal trait, or phenotype, summarises a specific aspect of a retinal image in a single number. This can then be used for further analyses, e.g. with statistical methods. However, reducing an aspect of a complex image to a single,…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
Conventional manual lithological mapping (MLM) through field surveys are resource-extensive and time-consuming. Digital lithological mapping (DLM), harnessing remotely sensed spectral imaging techniques, provides an effective strategy to…
The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…
The development of Digital Twins (DTs) represents a transformative advance for simulating and optimizing complex systems in a controlled digital space. Despite their potential, the challenge of constructing DTs that accurately replicate and…
Flexible slender structures such as rods, ribbons, plates, and shells exhibit extreme nonlinear responses bending, twisting, buckling, wrinkling, and self contact, that defy conventional simulation frameworks. Discrete Differential Geometry…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…
In some practical learning tasks, such as traffic video analysis, the number of available training samples is restricted by different factors, such as limited communication bandwidth and computation power. Determinantal Point Process (DPP)…
We propose a novel deep learning framework for predicting permeability of porous media from their digital images. Unlike convolutional neural networks, instead of feeding the whole image volume as inputs to the network, we model the…
Strongly correlated transition-metal perovskite oxides pose a fundamental challenge for electronic-structure theory and for large-scale, data-driven materials discovery. While DFT+DMFT provides a quantitatively accurate description of such…
This paper presents a hybrid digital image watermarking based on Discrete Wavelet Transform (DWT), Discrete Cosine Transform (DCT) and Singular Value Decomposition (SVD) in a zigzag order. From DWT we choose the high band to embed the…
The initiation and development of fractures in rocks is the key part of many problems from academic to industrial, such as faulting, folding, rock mass engineering, reservoir characterization, etc. Conventional ways of evaluating the…
To simulate the heated exterior of a meteorite, we impact a granular bed with melted tin. The morphology of tin remnant and crater is found to be sensitive to the temperature and solidification of tin. By employing deep learning and…