Search results for "Born–Huang approximation"
showing 8 items of 8 documents
Quantum-chemical determination of Born–Oppenheimer breakdown parameters for rotational constants: the open-shell species CN, CO+ and BO
2013
The quantum-chemical protocol for computing Born-Oppenheimer breakdown corrections to rotational constants in the case of diatomic molecules is extended to open-shell species. The deviation from the Born-Oppenheimer equilibrium rotational constant is obtained by considering three contributions: the adiabatic correction to the equilibrium bond distance, the electronic contribution to the moment of inertia requiring the computation of the rotational g-tensor, and the so-called Dunham correction. Values for the Born-Oppenheimer breakdown parameters of CN, CO+, and BO in their (2)sigma(+) electronic ground states are reported based on coupled-cluster calculations of the involved quantities and …
Nuclear response functions in homogeneous matter with finite range effective interactions
2005
The question of nuclear response functions in a homogeneous medium is examined. A general method for calculating response functions in the random phase approximation (RPA) with exchange is presented. The method is applicable for finite-range nuclear interactions. Examples are shown in the case of symmetric nuclear matter described by a Gogny interaction. It is found that the convergence of the results with respect to the multipole truncation is quite fast. Various approximation schemes such as the Landau approximation, or the Landau approximation for the exchange terms only, are discussed in comparison with the exact results.
Multiphoton-ionization transition amplitudes and the Keldysh approximation.
1989
The Keldysh approximation to treat the multiphoton ionization of atoms is reconsidered. It is shown that, if one consistently uses the hypothesis under which the approximation should be valid (essentially, that of a weak, short-range binding potential), a Keldysh-like term results as an approximation to the first term of a uniformly convergent series in powers of the binding potential. No cancellation occurs when higher-order terms are taken into account. This result allows one to consider the Keldysh approximation as a well-defined theoretical model, without implying, however, that it is adequate to describe multiphoton ionization of real atoms.
Becke-Johnson-type exchange potential for two-dimensional systems
2009
We extend the Becke-Johnson approximation [J. Chem. Phys. 124, 221101 (2006)] of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the potential. We derive a cure to the approach by enforcing the gauge invariance and correct asymptotic behavior of the exchange potential. The procedure leads to an approximation which is shown, in various quasi-two-dimensional test systems, to be very accurate in comparison with the exact exchange potential, and thus a considerable improvement over the commonly applied local-density approximation.
Orbital-free energy functional for electrons in two dimensions
2009
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr for three-dimensional systems [R. G. Parr, J. Phys. Chem. 92, 3060 (1988)], and the Thomas-Fermi approximation for the kinetic energy. The freedom from orbitals and from the Hartree integral makes the proposed approximation numerically highly efficient. The total energies obtained for confined two-dimensional systems are in a good agreement with the standard local-density approximation within density-functional theory, and considerably more accurate than …
The WKB Approximation
2017
In this chapter we shall develop an important semiclassical method which has come back into favor again, particularly in the last few years, since it permits a continuation into field theory. Here, too, one is interested in nonperturbative methods.
The Random-Phase Approximation
2007
In this chapter we extend the TDA particle-hole formalism of Chap. 9 to include correlations in the nuclear ground state. This sophisticated particle-hole formalism is called the random-phase approximation (RPA). In this description the simple Hartree-Fock particle-hole vacuum is replaced by a correlated ground state involving many-particle-many-hole excitations of the simple particle-hole vacuum. The resulting configuration mixing in excited states is more involved in the RPA than it is in the TDA. The ground-state correlations induce both particle-hole and hole-particle components in the RPA wave function.
Particle-Hole Excitations and the Tamm-Dancoff Approximation
2007
This chapter describes the configuration mixing of particle-hole excitations in doubly magic nuclei. The discussion is confined to one-particle-one-hole excitations within the simplest scheme of configuration mixing, namely the Tamm-Dancoff approximation (TDA). We show that the TDA arises from a variational principle and leads to diagonalization of the residual Hamiltonian in a basis of particle-hole excitations of the particle-hole vacuum.