Related papers: Configuration weight function method to solve the …
We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion systems. The conditional decomposition of the many-body…
We transform the Schr\"odinger wave equation to a nine-parameter Heun-type differential equation. Using our solutions of the latter in [J. Math. Phys. 59 (2018) 113507], we are able to identify the associated potential function, energy…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
We develop a variational method for interacting surface systems with higher-form global symmetries. As a natural extension of the conventional second-quantized Hamiltonian of interacting bosons, we explicitly construct a second-quantized…
A simple analytic expression of the three-body wave function describing the system $(\alpha\alpha n)$ in the ground state $\frac{3}{2}^-$ of ${}^9\mathrm{Be}$ is obtained. In doing this, it is assumed that the $\alpha$ particles interact…
In this study, we present analytical solutions of the Schr\"odinger equation with the Multiparameter potential containing the different types of physical potential via the asymptotic iteration method (AIM) by applying a Pekeris-type…
We have developed the technique of a quantum wave impedance determination for the sequence of not only constant potentials but also for potentials of forms for which the solution of a Shr\"{o}dinger equation exists at least in terms of…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
The Schr\"{o}dinger equation is solved exactly for some well known potentials. Solutions are obtained reducing the Schr\"{o}dinger equation into a second order differential equation by using an appropriate coordinate transformation. The…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
A new approximation scheme to the centrifugal term is proposed to obtain the $l\neq 0$ bound-state solutions of the Schr\"{o}dinger equation for an exponential-type potential in the framework of the hypergeometric method. The corresponding…
We derive analytic expressions of the recursive solutions to the Schr\"{o}dinger's equation by means of a cutoff potential technique for one-dimensional piecewise constant potentials. These solutions provide a method for accurately…
A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
In recent years, an increasing attention has been paid to quantum heterostructures with tailored functionalities, such as heterojunctions and quantum matematerials, in which quantum dynamics of electrons can be described by the…
Over time, many different theories and approaches have been developed to tackle the many-body problem in quantum chemistry, condensed-matter physics, and nuclear physics. Here we use the helium atom, a real system rather than a model, and…
We introduce the time-dependent restricted active space Configuration Interaction method to solve the time-dependent Schr\"odinger equation for many-electron atoms, and particularly apply it to the treatment of photoionization processes in…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…
The general formulation of a technically advantageous method to find the ground state solution of the Schrodinger equation in configuration space for systems with a number of particles A greater than 4 is presented. The wave function is…