相关论文: Multidimensional Mesh Approaches to Calculations o…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
The three-body Schr\"odinger equation of the H$_2^+$ hydrogen molecular ion with Coulomb potentials is solved in perimetric coordinates using the Lagrange-mesh method. The Lagrange-mesh method is an approximate variational calculation with…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
We consider the ionisation of atomic hydrogen by a strong infrared field. We extend and study in more depth an existing semi-analytical model. Starting from the time-dependent Schroedinger equation in momentum space and in the velocity…
The hydrogen atom in two dimensions, described by a Schr\"odinger equation with a Chern-Simons potential, is numerically solved. Both its wave functions and eigenvalues were determined for small values of the principal quantum number $n$.…
Semiconductor quantum wells can be considered as an example of artificial atoms. Following the ideas used in the effective-mass theory, one can describe electron states in the quantum-well structure based on the Schrodinger-like equation…
We report benchmark results for one-dimensional (1D) atomic and molecular systems interacting via the Coulomb operator $|x|^{-1}$. Using various wavefunction-type approaches, such as Hartree-Fock theory, second- and third-order…
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…
We calculate accurate eigenvalues and eigenfunctions of the Schr\"odinger equation for a two-dimensional quantum dipole. This model proved useful for the study of elastic effects of a single edge dislocation. We show that the Rayleigh-Ritz…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
The intrinsic and dynamic kinetic energies, and the potential energies of electron states in the hydrogen atom, were determined using the operator formalism in the Schrodinger nonrelativistic equation. Intrinsic energies were determined…
We introduce a basis set consisting of three-dimensional Deslauriers--Dubuc wavelets and solve numerically the Schr\"odinger equations of H and He atoms and molecules $\mathrm{H}_2$, $\mathrm{H}_2^+$, and $\mathrm{LiH}$ with HF and DFT…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We calculate the atomic structure of hydrogen and helium, atoms and molecules in an intense magnetic field, analytically and numerically with a judiciously chosen basis.
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
We study the limiting behavior of a singularly perturbed Schr\"odinger-Poisson system describing a 3-dimensional electron gas strongly confined in the vicinity of a plane $(x,y)$ and subject to a strong uniform magnetic field in the plane…
Exact solutions of Schroedinger and Pauli equations for charged particles in an external stationary electromagnetic field of an arbitrary configuration are constructed. Green functions of scalar and spinor particles are calculated in this…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…