相关论文: TribChem: a Software for the First-principles, Hig…

The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools…

The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…

A lot of recent progress has been made in ultra low-bit quantization, promising significant improvements in latency, memory footprint and energy consumption on edge devices. Quantization methods such as Learned Step Size Quantization can…

The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…

First-principles techniques for electronic transport property prediction have seen rapid progress in recent years. However, it remains a challenge to model heterostructures incorporating variability due to fabrication processes.…

The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…

With the rise of AI and data mining techniques, group profiling and group-level analysis have been increasingly used in many domains including policy making and direct marketing. In some cases, the statistics extracted from data may provide…

A complete approach for the determination of the complex constitutive behaviour of textile composites through finite element simulation is presented in this paper. In this work, simulations of different loading cases are carried out on…

We present a modular differentiable renderer design that yields performance superior to previous methods by leveraging existing, highly optimized hardware graphics pipelines. Our design supports all crucial operations in a modern graphics…

Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…

Multi-material lightweight designs, e.g. the combination of aluminum with fiber-reinforced composites, are a key feature for the development of innovative and resource-efficient products. The connection properties of such bi-material…

Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…

The properties of the interface in a phase-separated solution of polymers with different degrees of polymerization and Kuhn segment lengths are calculated. The starting point is the planar interface, the profile of which is calculated in…

The increasing scale and wealth of inter-connected data, such as those accrued by social network applications, demand the design of new techniques and platforms to efficiently derive actionable knowledge from large-scale graphs. However,…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…

Variational quantum algorithms provide a direct, physics-based approach to protein structure prediction, but their accuracy is limited by the coarse resolution of the energy landscapes generated on current noisy devices. We propose a hybrid…

During design optimization, a smooth description of the geometry is important, especially for problems that are sensitive to the way interfaces are resolved, e.g., wave propagation or fluid-structure interaction. A levelset description of…

Interfaces between materials play a crucial role in the performance of most devices. However, predicting the structure of a material interface is computationally demanding due to the vast configuration space, which requires evaluating an…

The application of first-principles calculations for predicting lattice thermal conductivity (LTC) in crystalline materials, in conjunction with the linearized phonon Boltzmann equation, has gained increasing popularity. In this…