相关论文: Enhanced angular overlap model for f-electron non-…

The generalized Fisher super-exchange antiferromagnetic model with uniaxial crystal-field anisotropy is exactly investigated using an extended mapping technique. An exact relation between partition function of the studied system and that…

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…

Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computationally very expensive. It is promising to speed up such…

Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…

The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…

We study the scattering of electromagnetic waves in anisotropic energetic materials. Nonlinear light-matter interactions in molecular crystals result in frequency-conversion and polarization changes. Applied electromagnetic fields of…

We perform model-independent analyses extracting limits for the electric dipole moment of the electron and the P,T-odd scalar-pseudoscalar (S-PS) nucleon-electron coupling from the most recent measurements with atoms and molecules. The…

An atomic force microscope~(AFM) tip, with a few nm-thick noble metal coating, gives rise to strong electric-field at the near-field of tip apex, i.e. hot spot, when illuminated with a beam of light linearly polarized in the axial…

The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model…

We apply the model introduced in Phys. Rev. B 75, 064202 (2007), cond-mat/0610469, to calculate the anisotropy effect in the interaction of two level systems with phonons in disordered crystals. We particularize our calculations to cubic…

The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…

We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…

In this work we present a numerical framework for studying the interaction of structured electromagnetic fields, i.e., light pulses carrying orbital angular momentum (OAM), interacting with a single layer of graphene. Our approach is based…

We propose a novel type of bi-anisotropic hybrid metal-dielectric structure comprising dielectric and metallic cylindrical wedges wherein the composite meta-cylinder enables advanced control of electric, magnetic and magnetoelectric…

Two decades after its introduction, laser-assisted Atom Probe Tomography (La-APT) has demonstrated a unique potential for the study of the 3D distribution of atomic species in semiconductor materials and devices, and in a growing list of…

We report on a new algorithm for detection of crystallographic information in 3D, as retained in Atom Probe Tomography (APT), with improved robustness and signal detection performance. The algorithm is underpinned by 1D distribution…

Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…

Deep learning methods for electronic-structure Hamiltonian prediction has offered significant computational efficiency advantages over traditional DFT methods, yet the diversity of atomic types, structural patterns, and the high-dimensional…

We give a detailed account of an $\it{ab}$ $\it{initio}$ spectral approach for the calculation of energy spectra of two active electron atoms in a system of hyperspherical coordinates. In this system of coordinates, the Hamiltonian has the…

Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…