Results 211 to 220 of about 1,235,383 (265)

Analytic energy gradients of the optimized effective potential method

The Journal of Chemical Physics, 2005
The analytic energy gradients of the optimized effective potential (OEP) method in density-functional theory are developed. Their implementation in the direct optimization approach of Yang and Wu [Phys. Rev. Lett. 89, 143002 (2002)] and Wu and Yang [J. Theor. Comput. Chem.
Qin, Wu, Aron J, Cohen, Weitao, Yang
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Analysis of modeling methods of wind energy potential of a region

2016 XIth International Scientific and Technical Conference Computer Sciences and Information Technologies (CSIT), 2016
In this paper the research and comparative analysis of methods for determining the probability of wind speed's recurrence by using Weibull distribution, gamma distribution and log-normal distribution based on statistic wind speed data were done. They give a possibility to substantiate the feasibility of using one of them in a specific area for modeling
Vitalii Kravchyshyn, Mykola Medykovskyj
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An energy-consistent method for potential energy curves of diatomic molecules

Journal of Physics B: Atomic, Molecular and Optical Physics, 1999
A physically well behaved analytical potential of a diatomic system is constructed based on perturbation theory and a potential correction to the Murrell-Sorbie potential. Alternative formulae for rotational constants and ro-vibrational energies are suggested.
Weiguo Sun, Hao Feng
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Approximation Method for High-Energy Potential Scattering

Physical Review, 1956
An approximation method for high-energy potential scattering is developed that expresses the scattered amplitude in terms of a quadrature, similar to the Born approximation but superior to it in accuracy. It is valid when the potential is slowly varying compared to a wavelength, $\frac{|V|}{{E}^{\ensuremath{'}}}$ is small compared to unity ...
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Potential energy curves: A simple and rapid method

Journal of Molecular Structure: THEOCHEM, 1984
Abstract The true potential energy curves for different electronic states of diatomic molecules have been constructed by a simplified and modified form of the Jarmain method. To check the validity of this new procedure potential energy curves are constructed for NO + , VO, Si 2 , AsO, AsO + , PF + , CO and Bi 2 .
R.R. Reddy, A.S.R. Reddy, T.V.R. Rao
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An approximation method for high-energy potential scattering

Nuclear Physics, 1964
A simple approximation method is proposed to investigate the scattering of high-energy Schrodinger particles by some spherically symmetrical potentials which have no sharp boundaries but whose shapes do not deviate much from a square well form. The method is applicable when the strength of the potential is substantially smaller than the incident energy
Nishida, Yoshihiko, Shimauchi, M., Tanaka, Hiromi   +2 more
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Potential Energy Methods

1981
The application of potential energy methods is primarily directed towards the determination of sets of unknown deflexions and, as such, is an equilibrium approach to structural analysis.
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Modified bielectronic potential method for correlation energy

International Journal of Quantum Chemistry, 1979
AbstractLöwdin's correlation potential formalism has been used to define a modified bielectronic potential, allowing one to calculate the exact electronic energy, given the Hartree–Fock wave function. This modified potential is in principle peculiar to each electronic system, and is defined by a correlation factor depending on the interelectronic ...
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Potential energy integrals in semiempirical MO methods

International Journal of Quantum Chemistry, 1974
AbstractThe two‐center core‐electron attraction integral VAB in zero‐differential overlap semiempirical MO methods is examined. It is concluded that core‐valence orthogonality and valence symmetrical orthogonalization effects must be considered, and that these effects provide justification for the CNDO/2 approximation VAB = ZBγAB.
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Approximation methods for low-energy potential scattering

Nuclear Physics A, 1975
Abstract A systematic method is developed for short-range central potentials, to obtain the coefficients of the momentum expansion of wave function and scattering amplitude for any value of the angular momentum. The corresponding effective range solution and Pade approximants for the k -variable expansion of the S -matrix are studied.
C.R. Garibotti, J.A. Mignaco
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