The dynamic scalar and tensor polarizabilities of Sc and Ti are computed with time-dependent density functional theory. These polarizabilities are used to compute the isotropic and anisotropic dispersion interactions in ScHe and TiHe. We find C6,0(ScHe)=30.00 , C6,2(ScHe)=-1.63 , C6,0(TiHe)=28.40 , and C6,2(TiHe)=-0.90 (Eha06) . We show that an estimate of the dispersion anisotropy based on static polarizabilities results in an overestimation by a factor of 2.Physic
In this paper we investigate a variationally stable procedure for multipolar dynamic polarizabilitie...
We propose and implement in this paper a highly correlated method for computing dynamic polarizabili...
Abstract: Time-dependent coupled cluster theory, with unrestricted electron spins and full treatment...
Contains fulltext : 34850.pdf (publisher's version ) (Open Access)The dynamic scal...
cited By 22International audienceThe dynamic dipole polarizabilities at real and imaginary frequenci...
Effective states arising from variational perturbation calculations in a full configuration interact...
Calculations of the dynamic dipole, quadrupole, and octopole polarizabilities of Ne, Ar, Kr, and Xe ...
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range d...
The generalized gradient-approximated (GGA) energy functionals used in density functional theory (DF...
The polarizability tensor of a pair of interacting He atoms has been calculated as a function of int...
Static polarizabilities, ?, and static second hyperpolarizabilities, ?, of the rare gas atoms, He-Rn...
A method for calculating frequency‐dependent polarizabilities and Van der Waals dispersion coefficie...
The present paper gives an account of investigations of the polarizability of the alkali atoms Li, N...
Ab initio many body perturbation theory is used to calculate the imaginary frequency multipole polar...
Using a new density-functional equation proposed by us recently, frequency-dependent 2L-pole (L = 1,...
In this paper we investigate a variationally stable procedure for multipolar dynamic polarizabilitie...
We propose and implement in this paper a highly correlated method for computing dynamic polarizabili...
Abstract: Time-dependent coupled cluster theory, with unrestricted electron spins and full treatment...
Contains fulltext : 34850.pdf (publisher's version ) (Open Access)The dynamic scal...
cited By 22International audienceThe dynamic dipole polarizabilities at real and imaginary frequenci...
Effective states arising from variational perturbation calculations in a full configuration interact...
Calculations of the dynamic dipole, quadrupole, and octopole polarizabilities of Ne, Ar, Kr, and Xe ...
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range d...
The generalized gradient-approximated (GGA) energy functionals used in density functional theory (DF...
The polarizability tensor of a pair of interacting He atoms has been calculated as a function of int...
Static polarizabilities, ?, and static second hyperpolarizabilities, ?, of the rare gas atoms, He-Rn...
A method for calculating frequency‐dependent polarizabilities and Van der Waals dispersion coefficie...
The present paper gives an account of investigations of the polarizability of the alkali atoms Li, N...
Ab initio many body perturbation theory is used to calculate the imaginary frequency multipole polar...
Using a new density-functional equation proposed by us recently, frequency-dependent 2L-pole (L = 1,...
In this paper we investigate a variationally stable procedure for multipolar dynamic polarizabilitie...
We propose and implement in this paper a highly correlated method for computing dynamic polarizabili...
Abstract: Time-dependent coupled cluster theory, with unrestricted electron spins and full treatment...