相关论文: Berry: A code for the differentiation of Bloch wav…

Higher Berry curvature (HBC) is the proposed generalization of Berry curvature to infinitely extended systems. Heuristically HBC captures the flow of local Berry curvature in a system. Here we provide a simple formula for computing the HBC…

Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…

The Berry curvature is essential in Born$-$Oppenheimer molecular dynamics, describing the screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature can be understood as the external magnetic field multiplied…

The topology of the electronic band structure of solids can be described by its Berry curvature distribution across the Brillouin zone. We theoretically introduce and experimentally demonstrate a general methodology based on the measurement…

In two-dimensional antiferromagnets, we identify the mixed Berry curvature as the geometrical origin of the nonreciprocal directional dichroism (NDD), which refers to the difference in light absorption with the propagation direction…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…

The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…

The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…

The spin-dependent Berry force is a genuine effect of Berry curvature in molecular dynamics, which can dramatically result in spatial spin separation and change of reaction pathways. However, the way to probe the effect of Berry force…

We describe a density-functional method which aims at computing the ground state electron density and the spectral function at the same time. One basic ingredient of our method is the construction of the spectral function from the first…

The eigenvalues of a parameter-dependent Hamiltonian matrix form a band structure in parameter space. In such $N$-band systems, the quantum geometric tensor (QGT), consisting of the Berry curvature and quantum metric tensors, is usually…

A central goal of condensed-matter physics is to understand how the diverse electronic and optical properties of crystalline materials emerge from the wavelike motion of electrons through periodically arranged atoms. However, more than 90…

Transport due to electrons in ultra-clean two dimensional systems can be hydrodynamic in nature with the momentum of the electrons being conserved in the bulk. This hydrodynamic behavior coupled with effects of Berry curvature arising from…

We introduce an operational definition of the Berry Phase Rectification Tensor as the second-order change of polarization of a material in response to an ideal short pulse of an electric field. Under time-reversal symmetry this tensor…

The generation of input files for density functional theory (DFT) programs must often be manually done by researchers. If one wishes to produce a maximally localized wannier functions (MLWFs) the calculation consists of several separate…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…