相关论文: The Interoperability Challenge in DFT Workflows Ac…

For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…

More often than not, there is a need to understand the structure of complex computer code: what functions and in what order they are called, how information travels around static, input, and output variables, what depends on what. As a…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…

The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we…

Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…

This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…

Dynamic Information Flow Tracking (DIFT) is a technique to track potential security vulnerabilities in software and hardware systems at run time. The last fifteen years have seen a lot of research work on DIFT, including both hardware-based…

The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our implementation is a GNU-GPL code based on…

Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…

The design of complex Systems-on-Chips implies to take into account communication and memory access constraints for the integration of dedicated hardware accelerator. In this paper, we present a methodology and a tool that allow the…

Density functional theory is the workhorse of chemistry and materials science, and novel density functional approximations (DFAs) are published every year. To become available in program packages, the novel DFAs need to be (re)implemented.…

The development of new battery materials, particularly novel cathode chemistries, is essential for enabling next generation energy storage technologies. In this work, we employ a multi-fidelity screening protocol combining the Energy-GNoME…

OpenCAEPoro is a parallel numerical simulation software developed in C++ for simulating multiphase and multicomponent flows in porous media. The software utilizes a set of general-purpose compositional model equations, enabling it to handle…

A new parallel computing framework has been developed to use with general-purpose radiation transport codes. The framework was implemented as a C++ module that uses MPI for message passing. The module is significantly independent of…

Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-throughput catalyst and materials discovery. Machine-learned…

As modern hardware designs grow in complexity and size, ensuring security across the confidentiality, integrity, and availability (CIA) triad becomes increasingly challenging. Information flow tracking (IFT) is a widely-used approach to…

An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

Current Continuous Integration processes face significant intrinsic cybersecurity challenges. The idea is not only to solve and test formal or regulatory security requirements of source code but also to adhere to the same principles to the…