• Journal of the Chungcheong Mathematical Society
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• v.37 no.1
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• pp.27-40
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• 2024

In this paper, we consider the higher-order HartreeFock equations. The higher-order linear Schrödinger equation was introduced in [5] as the formal finite Taylor expansion of the pseudorelativistic linear Schrödinger equation. In [13], the authors established global-in-time Strichartz estimates for the linear higher-order equations which hold uniformly in the speed of light c ≥ 1 and as their applications they proved the convergence of higher-order Hartree-Fock equations to the corresponding pseudo-relativistic equation on arbitrary time interval as c goes to infinity when the Taylor expansion order is odd. To achieve this, they not only showed the existence of solutions in L² space but also proved that the solutions stay bounded uniformly in c. We address the remaining question on the convergence of higherorder Hartree-Fock equations when the Taylor expansion order is even. The distinguished feature from the odd case is that the group velocity of phase function would be vanishing when the size of frequency is comparable to c. Owing to this property, the kinetic energy of solutions is not coercive and only weaker Strichartz estimates compared to the odd case were obtained in [13]. Thus, we only manage to establish the existence of local solutions in H^s space for s > $\frac{1}{3}$ on a finite time interval [-T, T], however, the time interval does not depend on c and the solutions are bounded uniformly in c. In addition, we provide the convergence result of higher-order Hartree-Fock equations to the pseudo-relativistic equation with the same convergence rate as the odd case, which holds on [-T, T].

• Bulletin of the Korean Mathematical Society
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• v.34 no.3
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• pp.421-436
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• 1997

In this paper we first give a simple proof of the analytic characterization theorems of the operator symbols by using the characterization theorem for white noise functionals. We next give a criterion for the convergence of operators on white noise functionals in terms of their symbols and then use this result to give a proof for the Fock expansion theorem of operators on white noise functionals.

• Journal of the Korean Mathematical Society
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• v.54 no.6
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• pp.1801-1816
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• 2017

We study some spectral properties of Volterra-type integral operators $V_g$ and $I_g$ with holomorphic symbol g on the Fock-Sobolev spaces ${\mathcal{F}}^p_{{\psi}m}$. We showed that $V_g$ is bounded on ${\mathcal{F}}^p_{{\psi}m}$ if and only if g is a complex polynomial of degree not exceeding two, while compactness of $V_g$ is described by degree of g being not bigger than one. We also identified all those positive numbers p for which the operator $V_g$ belongs to the Schatten $S_p$ classes. Finally, we characterize the spectrum of $V_g$ in terms of a closed disk of radius twice the coefficient of the highest degree term in a polynomial expansion of g.

• Bulletin of the Korean Chemical Society
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• v.30 no.11
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• pp.2617-2620
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• 2009

Using Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices the series expansion formulae in terms of multicenter overlap integrals of three complete orthonormal sets of ${\psi}^{\alpha}$‒exponential type orbitals and linear combination coefficients of molecular orbitals are established for the potential of electrostatic field produced by the charges of molecule, where $\alpha$ = 1, 0, ‒1, ‒2,${\cdots}$. The formulae obtained can be useful for the study of interaction between atomic--molecular systems containing any number of closed and open shells when the ${\psi}^{\alpha}$‒exponential type basis functions and Coulomb-Yukawa like correlated interaction potentials are used in the Hartree-Fock-Roothaan and explicitly correlated approximations. The final results are valid for the arbitrary values of parameters of correlated interaction potentials and orbitals. As an example of application, the calculations have been performed for the potential energy of interaction between electron and molecule $H_2O$ using combined Hartree-Fock-Roothaan equations suggested by the author.

• Bulletin of the Korean Chemical Society
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• v.30 no.7
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• pp.1539-1542
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• 2009

Using one-range addition theorems for Slater type orbitals (STOs) and Coulomb-Yukawa like correlated interaction potentials (CIPs) introduced by the author, the series expansion formulae are derived for the multicenter multielectron integrals. The expansion coefficients occurring in these relations are presented through the overlap integrals of two STOs. The convergence of series expansion relations is tested by calculating concrete cases. The accuracy of the results is quite high for quantum number, screening constants and location of orbitals. The final results are especially useful in the calculation of multielectron properties for atoms and molecules when Hartree-Fock-Roothaan (HFR) and explicitly correlated methods are employed.

• Bulletin of the Korean Chemical Society
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• v.22 no.9
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• pp.969-974
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• 2001

Model calculations for small molecules Li2, F2, LiF and BF have been performed at the Dirac-Fock level of theory using Dirac-Coulomb and Dirac-Coulomb-Magnetic Hamiltonians with various basis sets. In order to understand what may happen when the relativity becomes significant, the value of c, speed of light, is varied from the true value of 137.036 a.u. to 105 (nonrelativistic case) and also to 50 and 20 a.u. (exaggerated relativistic cases). Qualitative trends are discussed with special emphasis on the effect of the magnetic part of the Breit interaction term. The known relativistic effects on bonding such as the bond length contraction or expansion are demonstrated in this model study. Total energy, $\pi-orbital$ splitting, bond length, bond dissociation energy and dipole moment are calculated, and shown to be modified in a uniform direction by the effect of the magnetic term. Inclusion of the magnetic term raises the total energy, increases the bond length, reduces the $\pi-orbital$ splitting, increases the bond dissociation energy, and mitigates the changes in dipole moment caused by the Dirac term.

• Bulletin of the Korean Chemical Society
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• v.6 no.5
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• pp.309-311
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• 1985

When a molecule is perturbed by an external field, the perturbed moecue can be described as a doubly perturbed system. Hartree-Fock operator in the absence of the field is the zeroth order Hamiltonian, and a correlation operator and the external field operator are perturbations. The effective Hamiltonian, which is a projection of the total Hamiltonian onto a small finite subspace (usually a valence space), has been formally derived. The influence of the external field to the molecular Hamiltonian itself has been examined within an effective Hamiltonian framework. The first order effective expectation values, for instance electromagnetic transition amplitudes, between valence states are found to be easily calculated - by simply taking matrix elements of the effective external field operator. Implications of the terms in perturbation expansion are discussed.