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Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…

Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

The electronic structure of compensated antiferromagnets (CAF) has drawn attention for its ability to create large responses, reminiscent of ferromagnets and suitable for data storage and readout, despite (nearly) net-zero spontaneous…

Ab initio description of point defects in semiconductors, characterized by in-gap states of significant multideterminant character, presents a longstanding theoretical challenge for density functional theory (DFT) methods. In this study, we…

New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…

Understanding and predicting the thermodynamic properties of point defects in semiconductors and insulators would greatly aid in the design of novel materials and allow tuning the properties of existing ones. As a matter of fact,…

In this work, we propose staggered FDTD schemes based on the correction function method (CFM) to discretize Maxwell's equations with embedded perfect electric conductor (PEC) boundary conditions. The CFM uses a minimization procedure to…

Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…

A major challenge in creating a quantum computer is to find a quantum system that can be used to implement the qubits. For this purpose, deep centers are prominent candidates, and ab initio calculations are one of the most important tools…

Nowdays, modern microscopic approaches for fission are generally based on the framework of nuclear density functional theory (DFT), which has enabled a self-consistent treatment of both static and dynamic aspects of fission. The key issue…

In this study, a deep learning based conditional density estimation technique known as conditional variational auto-encoder (CVAE) is used to fill gaps typically observed in particle image velocimetry (PIV) measurements in combustion…

The divertor in a magnetic confinement fusion reactor is an essential component for power dissipation and particle removal. The FIREFLY package for rapid evaluation of divertor designs is presented as an extension of the FLARE code for…

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…

In the framework of nuclear energy density functional (EDF) methods, many nuclear phenomena can be related to the deformation of intrinsic states. Their accurate modeling relies on the correct description of the change of nuclear binding…

We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…

The flat plane condition is the union of two exact constraints in electronic structure theory: i) energetic piecewise linearity with fractional electron removal or addition and ii) invariant energetics with change in electron spin in a half…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…

In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic…