نتایج جستجو برای: overlap integrals
تعداد نتایج: 62942 فیلتر نتایج به سال:
The orbital susceptibility for graphene is calculated exactly up to the first order with respect to the overlap integrals between neighboring atomic orbitals. The general and rigorous theory of orbital susceptibility developed in the preceding paper is applied to a model for graphene as a typical two-band model. It is found that there are contributions from interband, Fermi surface, and occupie...
We compared the microscopic structure of liquid water at ambient conditions predicted by six classical intermolecular potential models. Applying their accepted acronyms were the SPC (Simple Point Charge), SPC/E (SPC extended), MSPC/E (SPC/E modified), TIP4P (Transferable Intermolecular Potential, four point charges), TIP5P (TIP, five point charges), and the PPC (Polarizable Point Charge) interm...
In these notes we provide a pedagogical introduction to the subject of tachyon condensation in Witten's cubic bosonic open string field theory. We use both the low-energy Yang-Mills description and the language of string field theory to explain the problem of tachyon condensation on unstable D-branes. We give a self-contained introduction to open string field theory using both conformal field t...
My talk is divided into five parts. In the first part the relevance of the chiral fermion issue to fundamental particle physics and to numerical QCD will be explained. In the second part the basic ideas of the overlap construction will be reviewed. In the third part I shall focus on the algebraic (as opposed to kinematic) meaning of the overlap. In the fourth part I shall discuss in greater det...
Formulae connecting the multiple Stratonovich integrals with single Ogawa and Stratonovich integrals are derived. Multiple Riemann-Stieltjes integrals with respect to certain smooth approximations of the Wiener process are considered and it is shown that these integrals converge to multiple Stratonovich integrals as the approximation converges to the Wiener process.
In this paper, we generalize the definition of Sugeno integrals by utilizing the so-called median operations, which are a special kind of aggregation operations. The generalized integrals, which we call median integrals, possess almost all common properties of Sugeno integrals. The properties of median integrals are investigated and their significance is discussed.
A systematic calculus of long-range Regge cut effects in multiparticle production is constructed in the form of an infra-reddivergent stochastic field theory. Total cross-sections and two-body overlap integrals in such a theory may depend very sensitively upon internal quantum-lumbers of incident particles, resulting in a strong symmetry breaking at ultra-high energies. Such symmetry violations...
Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density m...
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is applied to get access to the interstate vibronic coupling constants at the time-dependent density functional theory level through the overlap integrals betw...
The purpose of the present paper is to describe a method, in quantitative sense, of discussing the isolobal analogy of fragments (or molecules) proposed by Hoffmann. The »Frontier Hybrid Orbitals (FHO)« are used to represent the directional, fronti er orbitals of the central atom, which have the same meaning as the »lobes« involved in the concept of isolobal analogy. The calculatio n of Frontie...
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