Search results for "Linear combination"
showing 10 items of 132 documents
Multireference equation-of-motion coupled cluster theory.
2012
A generalization of the equation-of-motion coupled cluster theory is proposed, which is built upon a multireference parent state. This method is suitable for a number of electronic states of a system that can be described by similar active spaces, i.e., different linear combinations of the same set of active space determinants. One of the suitable states is chosen as the parent state and the dominant dynamical correlation is optimized for this state using an internally contracted multireference coupled cluster ansatz. The remaining correlation and orbital relaxation effects are obtained via an uncontracted diagonalization of the transformed Hamiltonian, Ĥ = e(-T) Ĥe(T), in a compact multire…
Atomic and electronic structure of both perfect and nanostructured Ni(111) surfaces: First-principles calculations
2011
article i nfo In this study, we perform first principles simulations on both atomically smooth and nanostructured Ni(111) slabs. The latter contains periodically distributed nickel nanoclusters atop a thin metal film gradually growing from adatoms and serving as a promising catalyst. Applying the generalized gradient approximation within the formalism of the density functional theory we compare the atomic and electronic structures of Ni bulk, as well as both perfect and nanostructured (111) surfaces obtained using two different ab initio approaches: (i) the linear combination of atomic orbitals and (ii) the projector augmented plane waves. The most essential inter-atomic forces between the …
Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones
2003
The work is focused on the generation of localized molecular orbitals for excited states. A recently developed a priori method based in a CAS-SCF–type algorithm is applied. The method generates directly localized orbitals and can be applied to multireference wavefunctions. A detailed description of the performance of the method as well as the locality of the MOs for the example of the singlet nπ* (CO) excited state is given. It is in general possible to obtain local orbitals for the doubly occupied and virtual valence orbitals. The partial delocalization of the π* (CO) orbital is discussed, as is the effect of the use of different CAS spaces. The systems under study are polyenals, polyendia…
Calculations of the atomic structure of the KNbO3 (110) surface
2000
Abstract The O-terminated KNbO 3 (110) surface is modeled using a semi-empirical shell model and two different short-range interatomic potentials. We find this surface to be unstable with respect to a strong reconstruction and K-termination. This conclusion is confirmed by preliminary calculations using the ab initio linear combination of atomic orbitals (LCAO) formalism.
Electromechanical Properties of Ba(1–x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations
2017
Many thanks to M. Maček-Kržmanc, R. A. Evarestov, D. Gryaznov and D. Fuks for fruitful discussions. This study was supported by the ERA-NET HarvEnPiez project.
Peak deconvolution in one-dimensional chromatography using a two-way data approach.
2002
A deconvolution methodology for overlapped chromatographic signals is proposed. Several single-wavelength chromatograms of binary mixtures, obtained in different runs at diverse concentration ratios of the individual components, were simultaneously processed (multi-batch approach), after being arranged as two-way data. The chromatograms were modelled as linear combinations of forced peak profiles according to a polynomially modified Gaussian equation. The fitting was performed with a previously reported hybrid genetic algorithm with local search, leaving all model parameters free. The approach yielded more accurate solutions than those found when each experimental chromatogram was fitted in…
Dynamical Models of Interrelation in a Class of Artificial Networks
2020
The system of ordinary differential equations that models a type of artificial networks is considered. The system consists of a sigmoidal function that depends on linear combinations of the arguments minus the linear part. The linear combinations of the arguments are described by the regulatory matrix W. For the three-dimensional cases, several types of matrices W are considered and the behavior of solutions of the system is analyzed. The attractive sets are constructed for most cases. The illustrative examples are provided. The list of references consists of 12 items.
On the spectrum of linear combinations of two projections inC*-algebras
2010
In this note, we study the spectrum and give estimations for the spectral radius of linear combinations of two projections in C*-algebras. We also study the commutator of two projections.
Revisitation of Nonorthogonal Spin Adaptation in Coupled Cluster Theory.
2015
The benefits of what is alternatively called a nonorthogonally spin-adapted, spin-free, or orbital representation of the coupled cluster equations is discussed relative to orthogonally spin-adapted, spin-orbital, and spin-integrated theories. In particular, specific linear combinations of the orbital cluster amplitudes, denoted spin-summed amplitudes, are shown to reduce the number of contractions that must be explicitly performed and to simplify the expressions and their derivation. The computational efficiency of the spin-summed approach is discussed and compared to orthogonally spin-adapted and spin-integrated approaches. The spin-summed approach is shown to have significant computationa…
Experimental validation for spectrum cartography using adaptive multi-kernels
2017
This paper validates the functionality of an algorithm for spectrum cartography, generating a radio environment map (REM) using adaptive radial basis functions (RBF) based on a limited number of measurements. The power at all locations is estimated as a linear combination of different RBFs without assuming any prior information about either power spectral densities (PSD) of the transmitters or their locations. The RBFs are represented as centroids at optimized locations, using machine learning to jointly optimize their positions, weights and Gaussian decaying parameters. Optimization is performed using expectation maximization with a least squares loss function and a quadratic regularizer. …