相关论文: Neural Wavefunction Calculations of {\mu}SR Spectr…

Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and…

In positive muon spin rotation and relaxation spectroscopy it is becoming nowadays customary to take advantage of Density Functional Theory (DFT) based computational methods to aid the experimental data analysis. DFT aided muon site…

An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…

We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of solid neon. We find that the DFT EOS depends strongly on the…

It is well-known experimentally that the positively-charged muon and the muonium atom may bind to molecules and solids, and through muon$'$s magnetic interaction with unpaired electrons, valuable information on the local environment…

The technique of muon spin rotation ({\mu}SR) has emerged in the last few decades as one of the most powerful methods of obtaining local magnetic information. To make the technique fully quantitative, it is necessary to have an accurate…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…

Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…

We recently proposed a method coupling quantum mechanics (QM) methods and molecular density functional theory (MDFT) to describe mixed quantum-classical systems [J. Chem. Phys. 161, 014113 (2024)]. This approach is particularly appropriate…

An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…

Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…

In [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) for crystals/molecules containing positively charged muons.…

The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…

A set of effective electronic-only Kohn-Sham (EKS) equations are derived for the muonic molecules (containing a positively charged muon), which are completely equivalent to the coupled electronic-muonic Kohn-Sham equations derived…

The hydrogen-like muonium atom ($\mu^+e^-$) consists of a positive muon ($\mu^+$) and an electron ($e^-$). Since it was first observed by Hughes et al. in 1960, a series of precision experiments could be carried out testing bound state…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…

The quantum behavior of light nuclei and other particles in materials challenges classical intuition and introduces novel phenomena. Here we demonstrate that muon spin spectroscopy ( $\mu$SR) is a powerful tool for exploring the quantum…