Related papers: DoNOF 2.0: A modern Open-Source Electronic Structu…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
We present the SpinParser open-source software [ https://github.com/fbuessen/SpinParser ]. The software is designed to perform pseudofermion functional renormalization group (pf-FRG) calculations for frustrated quantum magnets in two and…
Through the utilization of smart materials and well-designed structures, functional surfaces have been developed to enable small-scale liquid/solid manipulation tasks, thereby facilitating crucial applications in the fields of…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
The relative stability of the singlet, triplet, and quintet spin states of Iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted that the ground state is a triplet,…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
We present NNPDFpol2.0, a new set of collinear helicity parton distribution functions (PDFs) of the proton based on legacy measurements of structure functions in inclusive neutral-current longitudinally polarised deep-inelastic scattering…
Duo is a general, user-friendly program for computing rotational, rovibrational and rovibronic spectra of diatomic molecules. Duo solves the Schr\"{o}dinger equation for the motion of the nuclei not only for the simple case of uncoupled,…
We introduce the Polynomial Observable Prediction Exchange Format, POPxf, a structured, machine-readable data format for the publication and exchange of semi-analytical theoretical predictions in high energy physics. The format is designed…
Customization of manipulator configurations using modularity and reconfigurability aspects is receiving much attention. Modules presented so far in literature deals with the conventional and standard configurations. This paper presents the…
The application package "IONORT" for the calculation of ray-tracing can be used by customers using the Windows operating system. It is a program whose interface with the user is created in MATLAB. In fact, the program launches an executable…
In this work, we present numerical results concerning an integrated photonic non-linear activation function that relies on a power independent, non-linear phase to amplitude conversion in a passive optical resonator. The underlying…
Version 13 of XtalOpt, an evolutionary algorithm for crystal structure prediction, is now available for download from the CPC program library or the XtalOpt website, https://xtalopt.github.io. In the new version of the XtalOpt code, a…
This thesis project arises from the need to put into operation the spectrograph (COLORES) of the station (BOOTES 2), located in La Mayora and belonging to the network of Burst Observer and Optical Transient Exploring System (BOOTES)…
Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are not accessible in standard first principles packages. PAOFLOW…
ROScopter is a lean multirotor autopilot built for researchers. ROScopter seeks to accelerate simulation and hardware testing of research code with an architecture that is both easy to understand and simple to modify. ROScopter is designed…
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performance of the calculations. Recognizing this, we propose an…
The remote sensing (RS) domain suffers from a lack of densely labeled datasets, which are costly to obtain. Thus, models that can segment RS imagery well without supervised fine-tuning are valuable, but existing solutions fall behind…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
This paper proposes a physics-informed neural operator (PINO) framework for solving inverse scattering problems, enabling rapid and accurate reconstructions under diverse measurement conditions. In the proposed approach, the dielectric…