相关论文: TribChem: a Software for the First-principles, Hig…
Decades accumulation of theory simulations lead to boom in material database, which combined with machine learning methods has been a valuable driver for the data-intensive material discovery, i.e., the fourth research paradigm. However,…
By leveraging quantum-mechanical properties like superposition, entanglement, and interference, quantum computing (QC) offers promising solutions for problems that classical computing has not been able to solve efficiently, such as drug…
The progression of scientific computing resources has enabled the numerical approximation of mathematical models describing complex physical phenomena. A significant portion of researcher time is typically dedicated to the development of…
We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS…
Interoperability and cross-validation remains a significant challenge in the computational materials discovery community. In this context, we introduce a common input/output standard designed for internal translation by various workflow…
High-throughput computational and experimental design of materials aided by machine learning have become an increasingly important field in material science. This area of research has emerged in leaps and bounds in the thermal sciences, in…
Thermal Interface Materials (TIMs) are widely used in electronic packaging. Increasing power density and limited assembly space pose high demands on thermal management. Large cooling surfaces need to be covered efficiently. When joining the…
Thermal properties of nanomaterials are crucial to not only improving our fundamental understanding of condensed matter systems, but also to developing novel materials for applications spanning research and industry. Since quantum effects…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
The scaled boundary finite element method (SBFEM) is capable of generating polyhedral elements with an arbitrary number of surfaces. This salient feature significantly alleviates the meshing burden being a bottleneck in the analysis…
The emergence of specialized large language models (LLMs) has shown promise in addressing complex tasks for materials science. Many LLMs, however, often struggle with distinct complexities of material science tasks, such as materials…
In computational physics and materials science, first-principles methods, particularly density functional theory, have become central tools for electronic structure prediction and materials design. Recently, rapid advances in artificial…
With the emergence of data-driven approaches in science, there is growing interest in their application to manufacturing, particularly in surface precision engineering. However, generating large datasets required for model training is often…
Accurately depicting multiphysics interactions in interfacial systems requires computational frameworks capable of reconciling geometric adaptability with strict conservation fidelity. However, traditional spatiotemporal discretisation…
We present an implementation of the trimmed serendipity finite element family, using the open source finite element package Firedrake. The new elements can be used seamlessly within the software suite for problems requiring $H^1$, \hcurl,…
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such…
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…