Three‐body expansion of the fragment molecular orbital method combined with density‐functional tight‐binding

The three‐body fragment molecular orbital (FMO3) method is formulated for density‐functional tight‐binding (DFTB). The energy, analytic gradient, and Hessian are derived in the gas phase, and the energy and analytic gradient are also derived for polarizable continuum model. The accuracy of FMO3‐DFTB is evaluated for five proteins, sodium cation in explicit solvent, and three isomers of polyalanine. It is shown that FMO3‐DFTB is considerably more accurate than FMO2‐DFTB. Molecular dynamics simulations for sodium cation in water are performed for 100 ps, yielding radial distribution functions and coordination numbers. © 2017 Wiley Periodicals, Inc.     

New algorithm for tensor contractions on multi‐core CPUs,GPUs, and accelerators enables CCSD and EOM‐CCSD calculations with over 1000 basis functions on a single compute node

A new hardware‐agnostic contraction algorithm for tensors of arbitrary symmetry and sparsity is presented. The algorithm is implemented as a stand‐alone open‐source code libxm . This code is also integrated with general tensor library libtensor and with the Q‐Chem quantum‐chemistry package. An overview of the algorithm, its implementation, and benchmarks are presented. Similarly to other tensor software, the algorithm exploits efficient matrix multiplication libraries and assumes that tensors are stored in a block‐tensor form. The distinguishing features of the algorithm are: (i) efficient repackaging of the individual blocks into large matrices and back, which affords efficient graphics processing unit (GPU)‐enabled calculations without modifications of higher‐level codes; (ii) fully asynchronous data transfer between disk storage and fast memory. The algorithm enables canonical all‐electron coupled‐cluster and equation‐of‐motion coupled‐cluster calculations with single and double substitutions (CCSD and EOM‐CCSD) with over 1000 basis functions on a single quad‐GPU machine. We show that the algorithm exhibits predicted theoretical scaling for canonical CCSD calculations, O (N ⁶), irrespective of the data size on disk. © 2017 Wiley Periodicals, Inc.     

带有无界势和一般时间频率的非周期离散非线性Schr#246;dinger方程：无穷多个孤立子

本文研究下面的非周期离散非线性Schrödinger 方程：
-Δu_n + v_nu_n - ωun = g_n（u_n）,n ∈ Z,
其中V = {v_n}_n∈Z 和g_n 都是非周期的,当|n| → +∞ 时,v_n → +∞,并且时间频率ω ∈ R 可以满足下面的任何一种情形：（1）ω 属于算子-Δ + V 的一个有限谱间隔;（2）ω < inf σ（-Δ + V）;（3）ω ∈ σ（-Δ+ V）,其中σ（-Δ+ V）表示-Δ+ V的谱. 本文将用一些局部条件（在无穷远或零处）来代替一些全局条件. 利用变化的喷泉定理,当非线性项在无穷远处是超线性时,本文得到这个方程的无穷多个非平凡孤立子,并且,也得到指数衰减的孤立子的存在性.     

Global Parametric Sufficient Efficiency Conditions for Semiinfinite Multiobjective Fractional Programming Problems Containing Generalized （a,n,p）-V-Invex Functions

In this paper, we discuss numerous sets of global parametric sufficient efficiency conditions under various generalized (α, η, ρ)-V-invexity assumptions for a semiinfinite multiobjective fractional programming problem.     

Introduction of quantum finite-size effects in the Mie's theory for a multilayered metal sphere in the dipolar approximation: Application to free and matrix-embedded noble metal clusters

A mixed classical/quantum model for calculating the optical response of free and matrix-embedded multilayered metal spheres in the dipolar approximation is presented. The conduction electrons are quantum-mechanically treated in the framework of the time-dependent local-density-approximation formalism (TDLDA), whereas the surrounding matrix, the ionic metal backgrounds and the non-metallic materials are classically described through homogeneous charge distributions or/and dielectric media. Except for the TDLDA calculations, the present formalism is completely analytical and can be applied to coated spheres with any number of metal or dielectric layers. Contrary to the previous TDLDA-based models involving an inner or/and an outer dielectric medium (one or two interfaces), all the dielectric effects (screening and absorption) are self-consistently calculated. In particular, the interband transitions and the mutual interplay between the conduction and core electrons are self-consistently treated. The deficiencies of the previous models are analyzed, and the results are compared with the classical Mie's theory, over the entire spectral range. The building-up of the classical absorption spectrum, consisting of the surface plasmon resonance and the interband transitions, is clearly observed as the cluster size increases. Received 15 March 1999 and Received in final form 11 October 1999     

Efimov's Effect in a Model of Perturbation Theory of the Essential Spectrum

A model operator similar to the energy operator of a system with a nonconserved number of particles is studied. The essential spectrum of the operator is described, and under some natural conditions on the parameters it is shown that there are infinitely many eigenvalues lying below the bottom of the essential spectrum.     

类p-Laplace方程的无穷多解的存在性

本文研究了类p-Laplace方程,利用证明其对应的变分泛函满足Cerami条件,得到了无穷多个大能量解的存在性,推广并改进了已有结果.     

一类多自由度强非线性振动系统主共振的渐近解法

提出一种渐近方法用来处理一类多自由度强非线性自治振动系统，它是新渐近方法￣［１］的推广。本方法适用于主共振情形，我们建立了振幅和相位所满足的方程。文末用两个例子说明本方法的有效性。