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1.
2.
ABSTRACTThe Coupled-Cluster (CC) theory is one of the most successful high precision methods used to solve the stationary Schrödinger equation. In this article, we address the mathematical foundation of this theory with focus on the advances made in the past decade. Rather than solely relying on spectral gap assumptions (non-degeneracy of the ground state), we highlight the importance of coercivity assumptions – Gårding type inequalities – for the local uniqueness of the CC solution. Based on local strong monotonicity, different sufficient conditions for a local unique solution are suggested. One of the criteria assumes the relative smallness of the total cluster amplitudes (after possibly removing the single amplitudes) compared to the Gårding constants. In the extended CC theory the Lagrange multipliers are wave function parameters and, by means of the bivariational principle, we here derive a connection between the exact cluster amplitudes and the Lagrange multipliers. This relation might prove useful when determining the quality of a CC solution. Furthermore, the use of an Aubin–Nitsche duality type method in different CC approaches is discussed and contrasted with the bivariational principle. 相似文献
3.
We employ a first-principles plane wave method with the
relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter
(HGH) scheme in the frame of DFT to calculate
the equilibrium lattice parameters and the thermodynamic properties of
AlB2 compound with hcp structure. The obtained lattice parameters are in
good agreement with the available experimental data and those calculated by
others. Through the quasi-harmonic Debye model, obtained successfully are
the dependences of the
normalized lattice parameters a/a0 and c/c0 on pressure P, the normalized
primitive cell volume V/V0 on pressure P, the variation of the thermal
expansion α with pressure P and temperature T, as well as the Debye
temperature \ThetaD and the heat capacity CV on pressure P and
temperature T. 相似文献
4.
Josep Maria Izquierdo 《TOP》2006,14(2):375-398
The paper introduces a refinement of the notion of population monotonic allocation scheme, called regular population monotonic
allocation scheme (regularpmas). This refinement is based on economic situations in which players may have to select new partners from a set of potential
players and in which there exist certain capacity constraints. A sufficient condition for the existence of a regularpmas is given. For the class of games with regularpmas, we prove that the core coincides with the Davis and Maschler and the Mas-Colell bargaining sets. 相似文献
5.
It is proved that the variety of relevant disjunction lattices has the finite embeddability property. It follows that Avron's relevance logic RMI min has a strong form of the finite model property, so it has a solvable deducibility problem. This strengthens Avron's result that RMI min is decidable. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
6.
Chin‐Ping Yang Sheng‐Huei Hsiao Che‐Yu Tsai Guey‐Sheng Liou 《Journal of polymer science. Part A, Polymer chemistry》2004,42(10):2416-2431
Two series of fluorinated polyimides were prepared from 2,2′‐bis(4‐amino‐2‐trifluoromethylphenoxy)biphenyl ( 2 ) and 2,2′‐bis(4‐amino‐2‐trifluoromethylphenoxy)‐1,1′‐binaphthyl ( 4 ) with various aromatic dianhydrides via a conventional, two‐step procedure that included a ring‐opening polyaddition to give poly(amic acid)s, followed by chemical or thermal cyclodehydration. The inherent viscosities of the polyimides ranged from 0.54 to 0.73 and 0.19 to 0.36 dL/g, respectively. All the fluorinated polyimides were soluble in many polar organic solvents, such as N,N‐dimethylacetamide and N‐methylpyrrolidone, and afforded transparent and light‐colored films via solution‐casting. These polyimides showed glass‐transition temperatures in the ranges of 222–280 and 257–351 °C by DSC, softening temperatures in the range of 264–301 °C by thermomechanical analysis, and a decomposition temperature for 10% weight loss above 520 °C both in nitrogen and air atmospheres. The polyimides had low moisture absorptions of 0.23–0.58%, low dielectric constants of 2.84–3.61 at 10 kHz, and an ultraviolet–visible absorption cutoff wavelength at 351–434 nm. Copolyimides derived from the same dianhydrides with an equimolar mixture of 4,4′‐oxydianiline and diamine 2 or 4 were also prepared and characterized. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 2416–2431, 2004 相似文献
7.
We deal with MAXH0-FREE PARTIAL SUBGRAPH. We mainly prove that 3-locally optimum solutions achieve approximation ratio (δ0+1)/(B+2+ν0), where B=maxv∈VdG(v), δ0=minv∈V(H0)dH0(v) and ν0=(|V(H0)|+1)/δ0. Next, we show that this ratio rises up to 3/(B+1) when H0=K3. Finally, we provide hardness results for MAXK3-FREE PARTIAL SUBGRAPH. 相似文献
8.
The main purpose of this paper is to use a mean value theorem of Dirichlet L-functions to study the asymptotic property of a hybrid mean value of a generalized Cochrane sum, and give an interesting mean value formula.2000 Mathematics Subject Classification: Primary—11F20; Secondary—11F99 相似文献
9.
功能性丙烯酸/MBAM体系共聚产物的研制 总被引:2,自引:0,他引:2
以丙烯酸和MBAM为主要原料,经聚合,合成了一种高性能的具有良好保水性能的聚合产物,其保水量达到750~1000倍.50℃以下有良好的保水性能,28℃以下有极好的保水性能,并研究了工艺条件对该产品性能的影响因素. 相似文献
10.
Monodisperse polyaniline nanoparticles (PAPSSA) were synthesized from an oxidative dispersion polymerization using poly(sodium 4-styrenesulfonate) (PSSA) as both a polymeric stabilizer and a dopant agent due to its acidity. The nanoparticles were being stabilized with two different molecular weight of PSSA. Size effect of PAPSSA particles were examined by scanning electron microscopy (SEM), transmission electron microscopy (TEM) and dynamic light scattering (DLS). The d.c. electrical conductivity of composite films on the glass substrate was measured by a four-probe method. It was found that the electrical properties of the composite films are affected by the content of nano-sized polyaniline and different molecular weights of stabilizer in the poly(vinyl alcohol) (PVA) matrix. 相似文献