Explicitly correlated renormalized second-order Green’s function for accurate ionization potentials of closed-shell molecules

2019 ◽  
Vol 150 (21) ◽  
pp. 214103 ◽  
Author(s):  
Nakul K. Teke ◽  
Fabijan Pavošević ◽  
Chong Peng ◽  
Edward F. Valeev
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Closed Shell ◽  
Second Order ◽  
Ionization Potentials ◽  
Explicitly Correlated

scholarly journals Communication: Explicitly correlated formalism for second-order single-particle Green’s function

2017 ◽  
Vol 147 (12) ◽  
pp. 121101 ◽  
Author(s):  
Fabijan Pavošević ◽  
Chong Peng ◽  
J. V. Ortiz ◽  
Edward F. Valeev
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Single Particle ◽  
Second Order ◽  
Explicitly Correlated

Ionization potentials of HCN and HNC by a Green's function method

1976 ◽  
Vol 32 (4) ◽  
pp. 1057-1061 ◽  
Author(s):  
W. von Niessen ◽  
L.S. Cederbaum ◽  
W. Domcke ◽  
G.H.F. Diercksen
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Function Method ◽  
Ionization Potentials ◽  
Green’S Function Method

scholarly journals Green’s Function Estimates for Time-Fractional Evolution Equations

2019 ◽  
Vol 3 (2) ◽  
pp. 36
Author(s):  
Ifan Johnston ◽  
Vassili Kolokoltsov
Keyword(s):  
Green’S Function ◽  
Elliptic Operator ◽  
Green's Function ◽  
Green's Functions ◽  
Evolution Equations ◽  
Green’S Functions ◽  
Variable Coefficients ◽  
Second Order ◽  
Fractional Evolution Equations ◽  
Order Elliptic Operator

We look at estimates for the Green’s function of time-fractional evolution equations of the form D 0 + * ν u = L u , where D 0 + * ν is a Caputo-type time-fractional derivative, depending on a Lévy kernel ν with variable coefficients, which is comparable to y - 1 - β for β ∈ ( 0 , 1 ) , and L is an operator acting on the spatial variable. First, we obtain global two-sided estimates for the Green’s function of D 0 β u = L u in the case that L is a second order elliptic operator in divergence form. Secondly, we obtain global upper bounds for the Green’s function of D 0 β u = Ψ ( - i ∇ ) u where Ψ is a pseudo-differential operator with constant coefficients that is homogeneous of order α . Thirdly, we obtain local two-sided estimates for the Green’s function of D 0 β u = L u where L is a more general non-degenerate second order elliptic operator. Finally we look at the case of stable-like operator, extending the second result from a constant coefficient to variable coefficients. In each case, we also estimate the spatial derivatives of the Green’s functions. To obtain these bounds we use a particular form of the Mittag-Leffler functions, which allow us to use directly known estimates for the Green’s functions associated with L and Ψ , as well as estimates for stable densities. These estimates then allow us to estimate the solutions to a wide class of problems of the form D 0 ( ν , t ) u = L u , where D ( ν , t ) is a Caputo-type operator with variable coefficients.

On the Green function of the Lord–Shulman thermoelasticity equations

2019 ◽  
Vol 220 (1) ◽  
pp. 393-403 ◽  
Author(s):  
Zhi-Wei Wang ◽  
Li-Yun Fu ◽  
Jia Wei ◽  
Wanting Hou ◽  
Jing Ba ◽  
...  
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Parabolic Type ◽  
Second Order ◽  
P Wave ◽  
Thermal Mode ◽  
S Wave ◽  
Order Tensor ◽  
P Waves ◽  
Thermal Conductivities

SUMMARY Thermoelasticity extends the classical elastic theory by coupling the fields of particle displacement and temperature. The classical theory of thermoelasticity, based on a parabolic-type heat-conduction equation, is characteristic of an unphysical behaviour of thermoelastic waves with discontinuities and infinite velocities as a function of frequency. A better physical system of equations incorporates a relaxation term into the heat equation; the equations predict three propagation modes, namely, a fast P wave (E wave), a slow thermal P wave (T wave), and a shear wave (S wave). We formulate a second-order tensor Green's function based on the Fourier transform of the thermodynamic equations. It is the displacement–temperature solution to a point (elastic or heat) source. The snapshots, obtained with the derived second-order tensor Green's function, show that the elastic and thermal P modes are dispersive and lossy, which is confirmed by a plane-wave analysis. These modes have similar characteristics of the fast and slow P waves of poroelasticity. Particularly, the thermal mode is diffusive at low thermal conductivities and becomes wave-like for high thermal conductivities.

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