Related papers: Automated computational workflows for muon spin sp…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Computational screening has become a powerful complement to experimental efforts in the discovery of high-performance photovoltaic (PV) materials. Most workflows rely on density functional theory (DFT) to estimate electronic and optical…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
In order to expand the applicability of muon spin rotation, relaxation, and resonance ($\mu$SR) experiments with pulsed muons and to make effective use of the high-flux beam, we have developed a new experimental method ``transient…
For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…
A theoretical spin-based scheme for performing a variety of quantum computations is presented. It makes use of an array of multiple identical computer vectors of phosphorus-doped silicon where the nuclei serve as logical qubits and the…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
The stopping site of the muon in a muon-spin relaxation experiment ({\mu}+SR) is in general unknown. There are some techniques that can be used to guess the muon stopping site, but they often rely on approximations and are not generally…
For more than three decades, clear discrepancies have existed between spin densities in momentum space revealed by Magnetic Compton scattering experiments and theoretical calculations based on density functional theory (DFT). Here by making…
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…
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…
We present an accurate and efficient method to calculate the effect of random fluctuations of the local field at the muon, for instance in the case muon diffusion, within the framework of the strong collision approximation. The method is…
A positive muon is a spin-1/2 particle. Beams of muons with all their spins polarized can be prepared and subsequently implanted in various types of condensed matter. The subsequent precession and relaxation of their spins can then be used…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
Machine learning has emerged as a powerful tool in materials discovery, enabling the rapid design of novel materials with tailored properties for countless applications, including in the context of energy and sustainability. To ensure the…
Muons have a similar latency/energy correlation from pion decay as do the neutrinos, and hence in each time-slice in a stroboscopic analysis measurements of their momentum spectra can reduce systematic uncertainties due to flux. There are,…
Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…
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…
In recent years, Muon has emerged as the dominant method for training large language models, and transformers more broadly. The essential difference, when compared to standard gradient descent methods, is to replace the usual update matrix…
We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…