Related papers: Schr\"odinger equation solved for the hydrogen mol…
The Pauli-Hamiltonian of a molecule with fixed nuclei in a strong constant magnetic field is asymptotic, in norm-resolvent sense, to an effective Hamiltonian which has the form of a multi-particle Schr\"odinger operator with interactions…
The Hamiltonian of a pure hydrogen atom possesses the SO(4) symmetry group generated by the integrals of motion: the angular momentum and the Runge-Lenz vector. The pure hydrogen atom is a supersymmetric and superintegrable system, since…
Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available measurements in the temperature range 65-220 K. A high accuracy interaction potential is employed in…
The numerical matrix Numerov algorithm is used to solve the stationary Schr\"odinger equation for central Coulomb potentials. An efficient approximation for accelerating the convergence is proposed. The Numerov method is error-prone if the…
We demonstrate, for the first time, that neural scaling laws can deliver near-exact solutions to the many-electron Schr\"odinger equation across a broad range of realistic molecules. This progress is enabled by the Lookahead Variational…
By using a Coulomb potential modified by the interaction between the magnetic moments of the electron and proton, we have calculated the energy levels of a hydrogen atom. We have obtained fine structure, hyperfine structure and the Lamb…
A stochastic Schr\"odinger equation is presented to describe simultaneous continuous measurement of the position and momentum of a non-relativistic particle. The equation is solved to yield a state localised in position and momentum…
The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…
Molecular property prediction is a fundamental task in the drug and material industries. Physically, the properties of a molecule are determined by its own electronic structure, which is a quantum many-body system and can be exactly…
Using elements of symmetry, as gauge invariance, several aspects of a Schr\"odinger equation represented in phase-space are introduced and analyzed under physical basis. The Hydrogen atom is explored in the same context. Then we add a…
Precision measurements are performed on highly excited vibrational quantum states of molecular hydrogen. The $v=12, J=0-3$ rovibrational levels of H$_2$ ($X^1\Sigma_g^+$), lying only $2000$ cm$^{-1}$ below the first dissociation limit, were…
The Schr\"odinger equation is universally accepted due to its excellent predictions aligning with observed results within its defined conditions. Nevertheless, it does not seem to possess the simplicity of fundamental laws, such as Newton's…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
We obtain exact solutions of the 2D Schr\"odinger equation for Hydrogen atom with the lenear and Harmonic Potentials in noncommutative complex space, using the Power-series expansion method. Hence we can say that the Schr\"odinger equation…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
The full analytical solution of the Schr\"{o}dinger equation for the hydrogen molecular ion $H_2^+$ (special case of the quantum tree-body problem with the Coulomb interaction) is obtained first. The solution shows that the total wave…
We formulate a smoothed-particle hydrodynamics numerical method, traditionally used for the Euler equations for fluid dynamics in the context of astrophysical simulations, to solve the non-linear Schrodinger equation in the Madelung…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
The Schrodinger equation is one of the most important equations in physics and chemistry and can be solved in the simplest cases by computer numerical methods. Since the beginning of the 70s of the last century the computer began to be used…
A long-standing goal of science is to accurately solve the Schr\"odinger equation for large molecular systems. The poor scaling of current quantum chemistry algorithms on classical computers imposes an effective limit of about a few dozen…