Publications related to Self-consistent DFT

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The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding prope ...

One route to the control of quantum magnetism at ultrafast timescales is magnetophononics, the modulation of magnetic interactions by coherently driven lattice excitations. Theoretical studies of a gapped quantum magnet subject to continuous, single-freque ...

The 2D/3D or 2D/quasi-2D composite mixed-dimensional construction of hybrid perovskite interfaces is gaining increasing attention due to their enhanced stability toward degradation without compromising the corresponding solar cell efficiency. Much of this ...

Numerous tasks in robotics and character animation involve solving combinations of inverse kinematics and motion planning problems that require the precise design of pose sequences to achieve desired motion objectives. Accounting for the complex interplay ...

Lanthanide atoms show long magnetic lifetimes because of their strongly localized 4f electrons, but electrical control of their spins has been difficult because of their closed valence shell configurations. We achieved electron spin resonance of individual ...

Speed and efficiency of codes for atomistic simulations can be improved through refactoring and tailoring for GPU architectures. This activity, however, comes with associated, often overlooked, costs, namely a reduced readability and flexibility upon optim ...

A promising way to realize controlled nuclear fusion involves the use of magnetic fields to control and confine the hot plasma configuration. This approach requires superconductor magnets operating above 15 T for the next generation of fusion devices. Due ...

Computational chemistry techniques offer tremendous potential for accelerating the discovery of sustainable chemical processes and reactions. However, the environmental impacts of the substantial computing power required for these digital methods are often ...

The Industrial Internet of Things (IIoT) is reshaping manufacturing, industrial processes, and infrastructure management. By fostering new levels of automation, efficiency, and predictive maintenance, IIoT is transforming traditional industries into intell ...

Chirality in tellurium arises from a Peierls distortion driven by strong electron-phonon coupling, making this material a unique candidate for observing a light-induced topological phase transition. Using time- and angle-resolved photoelectron spectroscopy ...

The understanding of mixed ionic-electronic conductivity in hybrid perovskites has enabled major advances in the development of optoelectronic devices based on this class of materials. While recent investigations revealed the potential of using dimensional ...

Heterostructures consisting of SmNiO3 and NdNiO3 alternating layers with additional LaAlO3 spacer layers were grown and fully characterized by means of x-ray diffraction, atomic force microscopy, and scanning transmission electron microscopy. A change in t ...

Electronic structure theory plays a central role in understanding properties of crystalline materials. Among all the ab initio methods, density functional theory (DFT) is the most popular choice due to its balance between accuracy and computational cost, a ...

Self-consistent DFT

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Resonant inelastic X-ray scattering tools to count 5 f electrons of actinides and probe bond covalency

Pulsed Magnetophononics in Gapped Quantum Magnets

Tuning Electronic and Optical Properties of 2D/3D Interfaces of Hybrid Perovskites through Interfacial Charge Transfer: Prediction of Higher-Efficiency Interface Solar Cells Using Hybrid-DFT Methods

Inverse Geometric Locomotion

Direct Electrical Access to the Spin Manifolds of Individual Lanthanide Atoms

A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

Performance of the First 80-kA HTS CICC for High-Field Application in Future Fusion Reactors

Balancing computational chemistry's potential with its environmental impact

Physics-Enhanced Graph Neural Networks for Soft Sensing in Industrial Internet of Things

Light-induced renormalization of the band structure of chiral tellurium

Mixed ionic-electronic conduction in Ruddlesden-Popper and Dion-Jacobson layered hybrid perovskites with aromatic organic spacers

Structural study of nickelate based heterostructures

The Electronic-Structure Genome of Inorganic Crystals