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A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
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…
Neural operators, which aim to approximate mappings between infinite-dimensional function spaces, have been widely applied in the simulation and prediction of physical systems. However, the limited representational capacity of network…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
As the Science Mission Directorate contemplates establishing an open code policy, we consider it timely to share our experiences as the developers of the open-source partial differential equation solver Dedalus. Dedalus is a flexible…
Multi-task image restoration has gained significant interest due to its inherent versatility and efficiency compared to its single-task counterpart. However, performance decline is observed with an increase in the number of tasks, primarily…
This paper presents a methodology and software tools for parametric design of complex architectural objects, called digital or algorithmic forms. In order to provide a flexible tool, the proposed design philosophy involves two open source…
A prominent challenge to the safe and optimal operation of the modern power grid arises due to growing uncertainties in loads and renewables. Stochastic optimal power flow (SOPF) formulations provide a mechanism to handle these…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
Astronomical data are gathered through a very large number of heterogeneous techniques and stored in very diversified and often incompatible data repositories. Moreover in the e-science environment, it is needed to integrate services across…
Exploring the outer atmosphere of the sun has remained a significant bottleneck in astrophysics, given the intricate magnetic formations that significantly influence diverse solar events. Magnetohydrodynamics (MHD) simulations allow us to…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
Access to astronomical data through archives and VO is essential but does not solve all problems. Availability of appropriate software for analyzing the data is often equally important for the efficiency with which a researcher can publish…
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in…
In this paper, an algorithm of multiple signal classification (MUSIC) is proposed for two-dimensional (2-D) direction of- arrival (DOA) and polarization estimation of non-circular signal in three-dimensional (3-D) millimeter wave polarized…
We present the manual for FeynMaster 2.1, a multitasking software for particle physics studies. This new version includes additional functions and is compatible with recent versions of related software. It can be downloaded in…
Accurate modeling of spin-orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn-Sham (GKS) framework, yet constructing and implementing noncollinear functionals remains…
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
Neural Operators (NOs) provide a powerful framework for computations involving physical laws that can be modelled by (integro-) partial differential equations (PDEs), directly learning maps between infinite-dimensional function spaces that…