Publications related to Self-consistent DFT

Related publications (15)

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

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 ...

NATURE PORTFOLIO2025

Pulsed Magnetophononics in Gapped Quantum Magnets

Baptiste Paul Eloi Demazure

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 ...

AMER PHYSICAL SOC2025

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

Mohammad Khaja Nazeeruddin

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 ...

AMER CHEMICAL SOC2025

Inverse Geometric Locomotion

Mark Pauly, Quentin Christian Becker

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 ...

2025

Direct Electrical Access to the Spin Manifolds of Individual Lanthanide Atoms

Harald Brune

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 ...

AMER CHEMICAL SOC2025

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

Andrea Cavalli, Sara Bonella, Taylor James Baird

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 ...

SAGE PUBLICATIONS LTD2025

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

Kamil Sedlák, Mattia Ortino, Hugues Marie Alain Bajas, Jack Richard Greenwood

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 ...

Elsevier BV2025

Well-Defined Ti Surface Sites in Ziegler-Natta Pre-Catalysts from 47/49Ti Solid-State Nuclear Magnetic Resonance Spectroscopy

Pierrick Berruyer

Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...

Amer Chemical Soc2024

Balancing computational chemistry's potential with its environmental impact

Philippe Schwaller, Oliver Tobias Schilter

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 ...

ROYAL SOC CHEMISTRY2024

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

Olga Fink, Keivan Faghih Niresi

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 ...

2024

Light-induced renormalization of the band structure of chiral tellurium

Majed Chergui, Marco Grioni, Michele Puppin, Serhii Polishchuk, Ji Dai

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 ...

2024

Mapping orthorhombic domains with geometrical phase analysis in rare-earth nickelate heterostructures

Duncan Thomas Lindsay Alexander, Bernat Mundet

Most perovskite oxides belong to the Pbnm space group, composed of an anisotropic unit cell, A-site antipolar displacements, and oxygen octahedral tilts. Mapping the orientation of the orthorhombic unit cell in epitaxial heterostructures that consist of at ...

Aip Publishing2024

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

Michael Graetzel, Jovana Milic, Joachim Maier, Algirdas Ducinskas

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 ...

Royal Society of Chemistry2024

Structural study of nickelate based heterostructures

Duncan Thomas Lindsay Alexander, Bernat Mundet, Chih-Ying Hsu

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 ...

Aip Publishing2024

The Electronic-Structure Genome of Inorganic Crystals

Junfeng Qiao

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 ...

EPFL2024