相关论文: Efficient magnetic superstructure optimization wit…

It is known that the Field-Induced Spin-Density-Wave (FISDW) phases are experimentally observed in the quasi-one-dimensional (Q1D) organic conductors with chemical formula (TMTSF)$_2$X (X=PF$_6$, ClO$_4$, etc.) and some others in moderate…

Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…

Thin, metallic magnetic films can support nonreciprocal spin waves due to the interfacial Dzyaloshinskii-Moriya interaction (iDMI). However, these films typically have high damping, making spin wave propagation distances short (less than…

Multiple spin density waves and related vortex-type magnetic structures in the itinerant electron system with inversion symmetry have been investigated on the basis of the Hubbard model and the generalized Hartree-Fock approximation…

We study the Holstein model of spinless fermions, which at half-filling exhibits a quantum phase transition from a metallic Tomonaga-Luttinger liquid phase to an insulating charge-density-wave (CDW) phase at a critical electron-phonon…

A superposition of the Pauli and orbital coupling of a high magnetic field to charge carriers in a charge-density-wave (CDW) system is proposed to give rise to transitions between subphases with quantized values of the CDW wavevector. By…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

This paper proposes a computationally efficient algorithm to address the Full-Waveform Inversion (FWI) problem with a Total Variation (TV) constraint, designed to accurately reconstruct subsurface properties from seismic data. FWI, as an…

In ordered quantum magnets where interactions between elementary excitations dominate over their kinetic energy, perturbative approaches often fail, making non-perturbative methods essential to capture spectral features such as bound states…

The solution of the mean spherical approximation (MSA) integral equation for isotropic multicomponent dipolar hard sphere fluids without external fields is used to construct a density functional theory (DFT), which includes external fields,…

We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…

In itinerant magnetic systems, a spin density wave (SDW) state can be induced by Fermi surface nesting and electron-electron interaction. It may intertwine with other orders such as charge density wave (CDW), while their relation is still…

We show that "Quantizied Nesting" model misses important features of the magnetic field-induced spin-density-wave (FISDW) phase diagram. Among them are: 1) the FISDW wave vector is not strictly quantized; 2) in some compounds, the FISDW…

In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…

A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improved methods have been developed in the past, a simple and…

Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to calculate the maximum possible coercive field and expected…

The evidence for the spin density wave (SDW) nature of the pseudogap in HTSC cuprates is presented from resistive and direct gap measurements (ARPES, tunneling experiments, etc.). Its d-wave symmetry mimics the symmetry of the order…

We present the thermal Stoner-Wohlfarth (tSW) model and apply it in the context of Molecular Dynamics simulations. The model is validated against an ensemble of immobilized, randomly oriented uniaxial particles (solid superparamagnet) and a…

Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation, but very few high-quality candidate materials are known. In this work, we…

We study locally constant skew-product maps over full shifts of finite symbols with arbitrary compact metric spaces as fiber spaces. We introduce a new criterion to determine the density of leaves of the strong unstable (and strong stable)…