Related papers: A first principles TDDFT framework for spin and ti…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
Various technical developments enlarged the potential of angle-resolved photo emission (ARPES) tremendously during the last one or two decades. In particular improved momentum and energy resolution as well as the use of photon energies from…
This paper introduces a novel continual learning framework for synthesising novel views of multiple scenes, learning multiple 3D scenes incrementally, and updating the network parameters only with the training data of the upcoming new…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Piecewise Diffusion Markov Processes (PDifMPs) are valuable for modelling systems where continuous dynamics are interrupted by sudden shifts and/or changes in drift and diffusion. The first-passage time (FPT) in such models plays a central…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
The new CARMENES instrument comprises two high-resolution and high-stability spectrographs that are used to search for habitable planets around M dwarfs in the visible and near-infrared regime via the Doppler technique. Characterising our…
Recent advances in laser technology allow us to follow electronic motion at its natural time-scale with ultra-fast time resolution, leading the way towards attosecond physics experiments of extreme precision. In this work, we assess the use…
Real time, density matrix based, time dependent density functional theory proceeds through the propagation of the density matrix, as opposed to the Kohn-Sham orbitals. It is possible to reduce the computational workload by imposing spatial…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…
In the last decade, there has been a proliferation of laser sources for time- and angle-resolved photoemission spectroscopy (TR-ARPES), building on the proven capability of this technique to tackle important scientific questions. In this…
We demonstrate the opportunities of first-principles density functional theory (DFT) calculations for the development of new metallurgical refining processes. As such, a methodology based on DFT calculations is developed to discover new…
The strong dependence of the momentum distribution of the photoelectrons on experimental conditions raises the question as to whether angle-resolved photoemission spectroscopy (ARPES) is able to provide an accurate reflection of the Fermi…
Previous attempts to integrate Neural Radiance Fields (NeRF) into the Simultaneous Localization and Mapping (SLAM) framework either rely on the assumption of static scenes or require the ground truth camera poses, which impedes their…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
Following a previous paper [Y. Shi, Phys. Rev. C 98, 014329(2018)], we present an extension of the density-functional theory to allow for dynamic calculations based on the obtained static Hartree-Fock results. We perform extensive benchmark…
Soft X-ray angle resolved photoemission spectroscopy (SX-ARPES) is one of the most powerful spectroscopic techniques to visualize the three-dimensional bulk electronic structure in reciprocal lattice space. Compared with ARPES employing…
Thermally Activated Delayed Fluorescence (TADF) emitters must satisfy two competing requirements: small singlet-triplet energy gaps for thermal upconversion and sufficient spin-orbit coupling for fast reverse intersystem crossing.…
Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density functional theory (rt-TDDFT) calculations with hybrid…