The method is presented and simultaneously illustrated by examples of solving the one-dimensional and multidimensional Schrodinger equation in such problems: linear one-dimensional oscillator, hydrogen atom, ion and hydrogen molecule, water, benzene and metallic hydrogen.Konstantin Eduardovich Plokhotnikov...
Kantorovich Method for Solving the Multi-dimensional Eigenvalue and Scattering Problems of Schrodinger Equation A Kantorovich method for solving the multi-dimensional eigenvalue and scattering problems of Schrodinger equation is developed in the framework of a conventional finite element representation of smoo...
Solves the Dirac equation for hydrogen. Demonstrates ODE with: Demonstrates the case of a pair of coupled first-order ODEs (in all other examples, the system of ODEs is a single second-order ODE) You should look into the examples in /examples/ directory for the full example. Here, we jus...
Schrodinger equationVariational Monte CarloDeep neural networksTrial wave-functionWe introduce a new family of trial wave-functions based on deep neural networks to solve the many-electron Schrdinger equation. The Pauli exclusion principle is dealt with explicitly to ensure that the trial wave-functions...
For efficiently solving the time dependent Schrödinger equation,TimeSimulationclass must be used. It takes as an argument the Hamiltonian you have previously defined, and the method you desire to use. For a quick start, take a look to the examples found in theexamples subdirectory. ...
The method which we have used in the calculation is based on Runge-Kutta method. The Schrodinger equation has been solved for different V (x) and has been checked for the Hydrogen atom. The solutions are consistent with resent data.
Y. Hijikata, H. Nakashima, H. Nakatsuji, Solving non-Born- Oppenheimer Schrodinger equation for hydrogen molecular ion and its isotopomers using the free complement method. J. Chem. Phys. 130, 024102 (2009)Hijikata Y, Nakashima H, Nakatsuji H (2009) J Chem Phys 130:024102...
Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r(12)-) multireference configuration interaction. VII. The hydrogen fluoride molecule - art. no. 024304GAUSSIAN-BASIS SETSCOUPLED-CLUSTER CALCULATIONS...
hydrogen neutral atomsphysics computingSchrodinger equation/ finite element packagetwo dimensional Schroedinger equationarbitrary potentialhomogeneous boundary conditionsexact solutionfree particlespherical boxA finite element package is presented that is able to treat two-dimensional Schroedinger equation problems ...
Balint-Kurti, Fourier grid Hamiltonian method for solving the vibrational Schrodinger equation in internal coordinates: Theory and test applications. Journal of Physical Chemistry A, 2003. 107(37): p. 7204-7214.Stare, J., Balint-Kurti, G.G.: Fourier grid Hamiltonian method for solving the ...