Nonuniform grids for Brillouin zone integration and interpolation

نویسندگان

چکیده

We present two developments for the numerical integration of a function over Brillouin zone. First, we introduce nonuniform grid, which refer to as Farey that generalizes regular grids. Second, symmetry-adapted Voronoi tessellation, general technique assign weights points in an arbitrary grid. Combining these developments, propose strategy perform zone and interpolation provides significant computational advantage compared usual approach based on uniform demonstrate our methodology context first principles calculations with study Kohn anomalies phonon dispersions graphene MgB2, evaluation electron-phonon driven renormalization band gaps diamond bismuthene. In calculations, find speedups by factor 3 4 when using density functional perturbation theory, 6 7 finite differences conjunction supercells. As result, expense between theory becomes comparable. For coupling even larger speedups. Finally, also grid can be expressed combination widely used grids, should facilitate adoption this methodology.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Extrapolative approaches to Brillouin-zone integration

A highly efficient extrapolative Brillouin-zone integration scheme is presented that requires a very low k-point sampling density for spectral integrations. It is important to use an extrapolative approach, since at low sampling densities interpolative schemes are hindered by problems associated with band crossing, which introduce spurious singularities in the density of states ~DOS!. The infor...

متن کامل

Exponential box-like splines on nonuniform grids

We generalize the exponential box spline by allowing it to have arbitrarily spaced knots in any of its directions and derive the corresponding recurrence and differentiation rules. The corresponding spline space is spanned by the shifts of finitely many such splines and contains the usual family of exponential polynomials. The (local) linear independence of the spanning set is equivalent to a g...

متن کامل

Spin-wave lifetimes throughout the Brillouin zone.

We used a neutron spin-echo method with microelectron-volt resolution to determine the lifetimes of spin waves in the prototypical antiferromagnet MnF2 over the entire Brillouin zone. A theory based on the interaction of spin waves (magnons) with longitudinal spin fluctuations provides an excellent, parameter-free description of the data, except at the lowest momenta and temperatures. This is s...

متن کامل

Nonuniform Image Reconstruction Using Multilevel Surface Interpolation

This paper describes a fast algorithm for nonuniform image reconstruction. A multiresolution approach is formulated to compute a C2-continuous surface through a set of irregularly spaced samples. The algorithm makes use of a coarse-to-fine hierarchy of control lattices to generate a sequence of surfaces whose sum approaches the desired interpolating surface. Experimental results demonstrate tha...

متن کامل

Structures for Interpolation, Decimation, and Nonuniform Sampling Based on Newton’s Interpolation Formula

The variable fractional-delay (FD) filter structure by Tassart and Depalle performs Lagrange interpolation in an efficient way. We point out that this structure directly corresponds to Newton’s interpolation (backward difference) formula, hence we prefer to refer to it as the Newton FD filter. This structure does not function correctly when the fractional delay is made time-variant, e.g., in sa...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Physical review

سال: 2022

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physrevb.106.155102