Evolutionary algorithm based configuration interaction approach

A new evolutionary algorithm for stochastic configuration interaction (CI) method designed as an affordable approximation to full configuration interaction (FCI) has been described here. The key components of the algorithm are initiation, propagation, and termination steps taking inspiration from the genetic algorithm. The propagation step is performed with cloning (retention of a Slater determinant without change), mutation (single excitation/de‐excitation), and crossover (exchange of α and β strings between two Slater determinants) and termination is selection of few Slater determinants based on certain fitness function (measure of importance of a determinant in the CI space) and rejection of the rest. We find that the absolute value of the CI coefficients is a suitable fitness function when combined with a fixed selection scheme. We have tested its accuracy in 1D Hubbard problem and ground state potential energy surface (PES) has also been constructed for symmetric bond breaking of water molecule, where the errors are found to be around 10 mE_h with low non‐parallelity error, when retaining only a small fraction of the total number of Slater determinants in the final population. This shows that this method has the ability to capture both static and dynamic correlation. Performance and convergence properties of the algorithm are also tested for N₂ triple bond breaking problem. The algorithm opens up a promising way for stochastic sampling of the important determinants in the full Hilbert space.     

Performance of SCAN density functional for a set of ionic liquid ion pairs

Computational chemistry is a powerful tool for the discovery of novel materials. In particular, it is used to simulate ionic liquids in search of electrolytes for electrochemical applications. Herein, the choice of the computational method is not trivial, as it has to be both efficient and accurate. Density functional theory methods with appropriate corrections for the systematic weaknesses can give precision close to that of the post‐Hartree–Fock coupled cluster methods with a fraction of their cost. Thence, we have evaluated the performance of a recently developed nonempirical strongly constrained and appropriately normed (SCAN) density functional on electronic structure calculations of ionic liquid ion pairs. The performance of SCAN and other popular functionals (PBE, M06‐L, B2PLYP) among with Grimme's dispersion correction and Boys–Bernardi basis set superposition error correction was compared to DLPNO‐CCSD(T)/CBS. We show that SCAN reproduces coupled‐cluster results for describing the employed dataset of 48 ion pairs.     

Explicit construction of graph invariant for strongly pseudoconvex compact 3-dimensional rational CR manifolds

Let X be a strongly pseudoconvex compact 3-dimensional CR manifolds which bounds a complex variety with isolated singularities in some C^N. The weighted dual graph of the exceptional set of the minimal good resolution of V is a CR invariant of X; in case X has a tranversal holomorphic S¹ action, we show that it is a complete topological invariant of except for two special cases. When X is a rational CR manifolds, we give explicit algebraic algorithms to compute the graph invariant in terms of the ring structure of _k=0 m^k/m^k+1, where m is the maximal ideal of each singularity. An example is computed explicitly to demonstrate how the algorithms work.     

Continuous Selections for Continuous Set-Valued Mappings and Finite-Dimensional Sets

The paper is devoted to selection theorems for continuous set-valued mappings which are not necessarily convex-valued on finite-dimensional subsets of the domain. As a result, we get natural generalizations of the famous Kuratowski–Dugundji extension theorem. The technique, developed in the paper, applies to l.s.c. mappings with paracompact, or similar, domain as well. Also, it leads us to a new construction of set-valued continuous selections that involves dimension-type arguments.     

Strongly Closed Subgraphs in a Distance-Regular Graph with <Emphasis Type="Italic">c</Emphasis><Subscript>2</Subscript> > 1

Let Γ be a distance-regular graph of diameter d ≥ 3 with c ₂ > 1. Let m be an integer with 1 ≤ m ≤ d − 1. We consider the following conditions:

An Enumeration of Certain Projective Ternary Two‐Weight Codes

We detail the enumeration of all two‐intersection sets of the five‐dimensional projective space over the field of order 3 that are invariant under an element of order 7, which include the examples of Hill (1973) and Gulliver (1996). Up to projective equivalence, there are 6,635 such two‐intersection sets.     

距离正则图的推广

本文研究了直径为d(Γ) ≥ 2的距离正则图Γ的补图.利用Γ的交叉数分别证明了当d=2时,Γ的补图式强正则;当d ≥ 3时,Γ的补图是广义强正则.将文献[2]中的距离正则图Grassmann图、对偶极图、Hamming图推广到它们的补图,从而得到广义强正则图.     

On the Approximation of Zeros of Non-Self Monotone Operators

In this article, we study the approximation of common zeros of non-self inverse strongly monotone operators defined on a closed convex subset C of a Hilbert space H. For a non-self family of operators, we introduce an iterative algorithm without relying on projections. Approximation of common fixed points for finite families of non-self strict pseudo-contractions in the sense of Browder-Petryshyn is also obtained. The novelty of our algorithm is that the coefficients are not given a priori and no assumptions are made on them, but they are constructed step by step in a natural way.     

The solution of integral equations with strongly singular kernels applied to the torsion of cracked circular cylinder

In this paper,the functions of warping displacement interruption defined on the crack lines are taken for the fundamental unknown functions.The torsion problem of cracked circular cylinder is reduced to solving a system of integral equations with strongly singular kernels.Using the numerical method of these equations,the torsional rigidities and the stress intensity factors are calculated to solve the torsion problem of circular cylinder with star-type and other different types of cracks.The numerical results are satisfactory.