The past decades have seen an explosive growth in the application of density functional theory (DFT) methods to molecular systems that are of interest in a variety of scientific fields. Owing to its balanced accuracy and efficiency, DFT plays particularly useful roles in the theoretical investigation of large molecules. Even for biological molecules such as proteins, DFT finds application in th...

We compare the accuracy of conventional semilocal density functional theory DFT , the DFT+U method, and the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional for structural parameters, redox reaction energies, and formation energies of transition metal compounds. Conventional DFT functionals significantly underestimate redox potentials for these compounds. Zhou et al. Phys. Rev. B 70, 235121 2004...

Well-defined crystalline PbSe nanocubes and nanospheres have been synthesized through a simple hydrothermal method by using Pb2+- EDTA and Pb2+- oleylamine complexes at 180°C for different reaction times. Composition and morphology of the samples have been characterized by means of XRD and SEM. Gradual release process of Pb2+ from Pb2+-EDTA and Pb2+-oleylamine complexes can adjust the growth ra...

An energetics-spectroscopic approach based on DFT method reveals that the active site structure of AurF has {Fe(III)(2)O} central core with one protonated terminal glutamate.

This paper investigates spectrum leakage influence on the performance of discrete Fourier transform (DFT) based phase difference measurement and proposes a novel method with spectrum leakage considered. In the proposed method, spectrum is firstly corrected by interpolation algorithm to remove the influence of short range leakage. To avoid negative frequency interference caused by the long range...

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline so...

Discrete Fourier transform (DFT) is used widely in almost all fields of science and engineering, and is generally calculated using the fast Fourier transform (FFT) algorithm. In this paper, we present a fast algorithm for efficiently computing a DFT of size 3 2. The proposed algorithm decomposes the DFT, obtaining one length-2 unscaled sub-DFT and two length-2 sub-DFTs scaled by constant real n...

We introduce an efficient method for computing Montgomery products of polynomials in the frequency domain. The discrete Fourier transform (DFT) based method originally proposed for integer multiplication provides an extremely efficient method with the best asymptotic complexity, i.e. O(m log m log log m), for multiplication of m-bit integers or (m−1)st degree polynomials. Unfortunately, the DFT...

The recent emergence of the discrete fractional Fourier transform (DFRFT) has caused a revived interest in the eigenanalysis of the discrete Fourier transform (DFT) matrix F with the objective of generating orthonormal Hermite-Gaussian-like eigenvectors. The Grünbaum tridiagonal matrix T – which commutes with matrix F – has only one repeated eigenvalue with multiplicity two and simple remaining...