Related papers: SIESTA: recent developments and applications
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
We propose a simplification of the Optimized Effective Potential (OEP) applied to the Self Interaction Correction (SIC) scheme of Density Functional Theory (DFT). The new scheme fulfills several key formal properties and turns out to be…
The state transition algorithm (STA), as an intelligent optimization method grounded in constructivist learning, has been demonstrated to be highly effective in solving complex optimization problems. However, the standard STA suffers from…
It is promising to solve linear inverse problems by unfolding iterative algorithms (e.g., iterative shrinkage thresholding algorithm (ISTA)) as deep neural networks (DNNs) with learnable parameters. However, existing ISTA-based unfolded…
The ``fast iterative shrinkage-thresholding algorithm'', a.k.a. FISTA, is one of the most widely used algorithms in the literature. However, despite its optimal theoretical $O(1/k^2)$ convergence rate guarantee, oftentimes in practice its…
Over the last decades, the amount of data of all kinds available electronically has increased dramatically. Data are accessible through a range of interfaces including Web browsers, database query languages, application-specific interfaces,…
Event-driven molecular dynamics is a valuable tool in condensed and soft matter physics when particles can be modeled as hard objects or more generally if their interaction potential can be modeled in a stepwise fashion. Hard spheres model…
Modern power systems face growing risks from cyber-physical attacks, necessitating enhanced resilience due to their societal function as critical infrastructures. The challenge is that defense of large-scale systems-of-systems requires…
We present the results from a two-day study in which we discussed various implementations of Smooth Particle Hydrodynamics (SPH), one of the leading methods used across a variety of areas of large-scale astrophysical simulations. In…
Mixed-variable symplectic integrators are widely used in orbital dynamics. However, they have been developed for Solar system-type architectures, and can not handle evolving hierarchy, in particular in systems with two or more stellar…
Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques based on first principles, such as Density Functional…
Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for greater flexibility in the application of electronic structure…
The currently dominant AI/ML workloads, such as Large Language Models (LLMs), rely on the efficient execution of General Matrix-Matrix Multiplication (GEMM) operations. Thus, most systems are equipped with dedicated matrix hardware…
The growing scale of deep learning demands distributed training frameworks that jointly reason about parallelism, memory, and network topology. Prior works often rely on heuristic or topology-agnostic search, handling communication and…
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been…
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing…
The increasing integration of distributed energy resources (DERs), variable renewable energy sources, and emerging technologies presents new challenges for transmission system expansion planning (TSEP). Traditional snapshot-based and…
Trusting simulation output is crucial for Sandia's mission objectives. We rely on these simulations to perform our high-consequence mission tasks given national treaty obligations. Other science and modeling applications, while they may…
Metastable behavior in dynamical systems may be a significant challenge for a simulation based analysis. In recent years, transfer operator based approaches to problems exhibiting metastability have matured. In order to make these…
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…