Related papers: SIESTA: recent developments and applications
This work presents a highly optimized computational framework for the Discrete Dipole Approximation, a numerical method for calculating the optical properties associated with a target of arbitrary geometry that is widely used in…
Modern intelligent systems researchers employ the scientific method: they form hypotheses about system behavior, and then run experiments using one or more independent variables to test their hypotheses. We present SIERRA, a novel framework…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
In recent years the power systems research community has seen an explosion of work applying operations research techniques to challenging power network optimization problems. Regardless of the application under consideration, all of these…
The implementation of a new particle module describing the physics of dust grains coupled to the gas via drag forces is the subject of this work. The proposed particle-gas hybrid scheme has been designed to work in Cartesian as well as in…
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulations. The Quantum-Inspired SIBFA procedure is grounded on…
The paradigm of pre-training and fine-tuning has laid the foundation for deploying deep learning models. However, most fine-tuning methods are designed to meet a specific resource budget. Recently, considering diverse deployment scenarios…
This paper presents the design, development, and application of a novel space simulation environment for rapidly prototyping and testing flight software for distributed space systems. The environment combines the flexibility, determinism,…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…
The amount of data generated by numerical simulations in various scientific domains such as molecular dynamics, climate modeling, biology, or astrophysics, led to a fundamental redesign of application workflows. The throughput and the…
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…
Medusa, a novel library for implementation of strong form mesh-free methods, is described. We identify and present common parts and patterns among many such methods reported in the literature, such as node positioning, stencil selection and…
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…
This paper concentrates on four key tools for performing star cluster simulations developed during the last decade which are sufficient to handle all the relevant dynamical aspects. First we discuss briefly the Hermite integration scheme…