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Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
The European Materials and Modelling Ontology (EMMO) is a top-level ontology designed by the European Materials Modelling Council to facilitate semantic interoperability between platforms, models, and tools in computational molecular…
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…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
Electromagnetically induced transparency (EIT), arising from quantum interference in coherently driven atomic systems, has inspired a variety of photonic analogues, such as coupled-resonator-induced transparency (CRIT) built on the…
FLASH is a publicly available high performance application code which has evolved into a modular, extensible software system from a collection of unconnected legacy codes. FLASH has been successful because its capabilities have been driven…
Ray-tracing (RT) has become central to site-specific electromagnetic propagation modeling in dynamic complex environments. Yet its computational burden grows sharply as high-fidelity digital twins of these environments scale to millions of…
The European Solar Telescope (EST) is a project aimed at studying the magnetic connectivity of the solar atmosphere, from the deep photosphere to the upper chromosphere. Its design combines the knowledge and expertise gathered by the…
Datacenters are the backbone of our digital society, but raise numerous operational challenges. We envision digital twins becoming primary instruments in datacenter operations, continuously and autonomously helping with major operational…
Dual-energy computed tomography (DECT) is an advanced CT scanning technique enabling material characterization not possible with conventional CT scans. It allows the reconstruction of energy decay curves at each 3D image voxel, representing…
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existing approaches, such as the pair coupled cluster doubles…
In this work, we present the second version of the Donostia Natural Orbital Functional Software, an open-source program for natural orbital functional calculations. The new release incorporates improved optimization algorithms, capabilities…
Test-time compute scaling has emerged as a new axis along which to improve model accuracy, where additional computation is used at inference time to allow the model to think longer for more challenging problems. One promising approach for…
3D beamforming is a promising approach for interference coordination in cellular networks which brings significant improvements in comparison with conventional 2D beamforming techniques. This paper investigates the problem of joint…
The European Solar Telescope (EST) is a project of a new-generation solar telescope. It has a large aperture of 4~m, which is necessary for achieving high spatial and temporal resolution. The high polarimetric sensitivity of the EST will…
Transformer-based Diffusion Probabilistic Models (DPMs) have shown more potential than CNN-based DPMs, yet their extensive computational requirements hinder widespread practical applications. To reduce the computation budget of…