相关论文: Reduced SIGMA Basis Sets: a new family of SIGMA ba…

A new family of Gaussian-type basis sets named sigma basis sets is presented and preliminarily tested. Sigma basis sets for H, C, N, O and P are reported and their performance is tested in some atomic and molecular calculations.

We introduce a compressed representation of sets of sets that exploits how much they differ from each other. Our representation supports access, membership, predecessor and successor queries on the sets within logarithmic time. In addition,…

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

In nonadaptive group testing, the main research objective is to design an efficient algorithm to identify a set of up to $t$ positive elements among $n$ samples with as few tests as possible. Disjunct matrices and separable matrices are two…

In recent years, a rich variety of shrinkage priors have been proposed that have great promise in addressing massive regression problems. In general, these new priors can be expressed as scale mixtures of normals, but have more complex…

The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…

We propose a snapshots-based method to compute reduction subspaces for physics-based simulations. Our method is applicable to any mesh with some artistic prior knowledge of the solution and only requires a record of existing solutions…

The work in this article is concerned with two different types of families of finite sets: separating families and splitting families (they are also called "systems"). These families have applications in combinatorial search, coding theory,…

Simulation has become the evaluation method of choice for many areas of distributing computing research. However, most existing simulation packages have several limitations on the size and complexity of the system being modeled. Fine…

Within the Correlated Gaussian Method the parameters of the Gaussian basis functions are often chosen stochastically using pseudo-random sequences. We show that alternative low-discrepancy sequences, also known as quasi-random sequences,…

We present a complexity reduction algorithm for a family of parameter-dependent linear systems when the system parameters belong to a compact semi-algebraic set. This algorithm potentially describes the underlying dynamical system with…

Parametric model order reduction using reduced basis methods can be an effective tool for obtaining quickly solvable reduced order models of parametrized partial differential equation problems. With speedups that can reach several orders of…

In practical situations, there are many dynamic covering information systems with variations of attributes, but there are few studies on related family-based attribute reduction of dynamic covering information systems. In this paper, we…

New families of composition methods with processing of order 4 and 6 are presented and analyzed. They are specifically designed to be used for the numerical integration of differential equations whose vector field is separated into three or…

In this paper, a new kind of soft sets related with some common decision making problems in real life called central soft sets is introduced. Properties of some basic operations on central soft sets are shown. It is investigated that some…

Sine-skewed circular distributions are identifiable and have easily-computable trigonometric moments and a simple random number generation algorithm, whereas they are known to have relatively low levels of asymmetry. This study proposes a…

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation…

We describe a new type of polycyclic presentations, that we will call refined solvable presentations, for polycyclic groups. These presentations are obtained by refining a series of normal subgroups with abelian sections. These…

This work introduces the nested-set Hessian approximation, a second-order approximation method that can be used in any derivative-free optimization routine that requires such information. It is built on the foundation of the generalized…

In this paper, a new class of distributions, called Odds xgamma-G (OXG-G) family of distribu- tions is proposed for modeling lifetime data. A comprehensive account of the mathematical proper- ties of the new class including estimation issue…