相关论文: Sigma basis sets: a new family of GTO basis sets f…
A new family of Gaussian-type SIGMA basis sets, termed reduced SIGMA basis sets, is introduced and preliminarily tested. Sharing the same composition as Dunning basis sets, they enhance performance by reducing linear dependencies in large…
Basis sets are a crucial but often largely overlooked choice when setting up quantum chemistry calculations. The choice of basis set can be critical in determining the accuracy and calculation time of your quantum chemistry calculations.…
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…
We introduce nested gausslet (NG) bases, an improvement on previous gausslet bases which can treat systems containing atoms with much larger atomic number. We also introduce pure Gaussian distorted gausslet bases, which allow the…
A basis set of generalized nonspherical Gaussian functions (GGTOs) is presented and discussed. As a first example we report on Born-Oppenheimer energies of the hydrogen molecule. Although accurate results have been obtained, we conclude…
We have reached a new era of particle physics in which the properties of the Higgs boson, in particular its mass, turned into precision observables. Therefore, it is necessary to have accurate predictions of these properties in models for…
Homological stability has shown itself to be a powerful tool for the computation of homology of families of groups such as general linear groups, mapping class groups or automorphisms of free groups. We survey here tools and techniques for…
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…
The theory of Poisson-$\sigma$-models employs the mathematical notion of Poisson manifolds to formulate and analyze a large class of topological and almost topological two dimensional field theories. As special examples this class of field…
We propose a new class of sigma models based on Courant sigma models. We refer to these models as gauged Courant sigma models (GCSMs). By introducing additional gauge symmetries, such as those associated with a Lie group, a Lie groupoid (or…
In this work we present a new class of numerical semigroups called GSI-semigroups. We see the relations between them and others families of semigroups and we give explicitly their set of gaps. Moreover, an algorithm to obtain all the…
Let $G$ be a permutation group on a set $\Omega$. A subset of $\Omega$ is a base for $G$ if its pointwise stabilizer is trivial; the base size of $G$ is the minimal cardinality of a base. In this paper we initiate the study of bases for…
Spectroscopy of family gauge bosons is investigated based on a U(3) family gauge boson model proposed by Sumino. In his model, the family gauge bosons are in mass eigenstates in a diagonal basis of the charged lepton mass matrix. Therefore,…
Recent proposals to re-define some of the base units of the SI make use of definitions that refer to fixed numerical values of certain constants. We review these proposals in the context of the latest results of the least-squares adjustment…
Generalizing a recent proposal leading to one-parameter families of Hamiltonians and to new sets of squeezed states, we construct larger classes of physically admissible Hamiltonians permitting new developments in squeezing. Coherence is…
We discuss different sets of defining constants, fixed values of which are considered in connection with the transition to new definitions of four SI units (the kilogram, the mole, the ampere, and the kelvin). The notion of constant's order…
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…
A new class of distributions, called Generalized One Parameter Polynomial Exponential-G family of distributions is proposed for modelling lifetime data. An account of the structural and reliability properties of the new class is presented.…
A heavy triplet of leptons $(\Sigma^+, \Sigma^0, \Sigma^-)_R$ per family is proposed as the possible anchor of a small seesaw neutrino mass. A new U(1) gauge symmetry is then also possible, and the associated gauge boson $X$ may be…
The set of Gaussian Type Orbitals g(n1,n2,n3) of order (n+1)(n+2)/2, of common n=n1+n2+n3<=7, common center and exponential, is customized to define a set of 2n+1 linear combinations t(n,m) (-n<=m<=n) such that each t(n,m) depends on the…