Related papers: Automated computational workflows for muon spin sp…
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…
The evolution of the scanning modules for scanning transmission electron microscopes (STEM) has realized the possibility to generate arbitrary scan pathways, an approach currently explored to improve acquisition speed and to reduce electron…
We present a DFT+U-type functional for strong correlation, derived from multiconfigurational wavefunction theory. The reference system experiences electron-electron interactions only in DFT+U-type atomic states, yielding a block-localized…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
X-ray Photoelectron Spectroscopy (XPS) is a crucial technique for material surface analysis, yet interpreting its spectra is often challenging for both human analysts and automated methods due to the prevalence of variable spectral shifts…
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 marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…
A spin-polarized muon implanted into a fluoride forms a coupled F--$\mu$--F complex in which the muon spin and neighbouring fluorine nuclear spins become entangled. Here we apply radio-frequency (RF) excitation to this coupled system and…
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static…
For decades, the application of muon tomography to spent nuclear fuel (SNF) cask imaging has been theoretically evaluated and experimentally verified by many research groups around the world, including Los Alamos National Laboratory in the…
Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…
Hydrogen dynamics in the nanoscale region of VO$_{2}$ was investigated by muon spin rotation/relaxation ($\mu $SR) technique. Positively charged muon acts as a light radioisotope of proton and can be used as a probe to explore the inside of…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We study relaxation of a spin in magnetic resonance force microscopy (MRFM) experiments. We evaluate the relaxation rate for the spin caused by high-frequency mechanical noise of the cantilever under the conditions of adiabatic spin…
The MUonE experiment aims at providing a new independent evaluation of the leading hadronic contribution to the muon anomalous magnetic moment. The proposed method is based on the measurement of the running of the QED coupling in the…