In this contribution the sinc basis functions are used to numerically solve the Schrödinger equation in one and two dimensions for a number of potentials. The calculations are done using the Python and Numpy modules. Conver gence is found to be fast for the harmonic oscillator. For the Morse potential it agrees with the theoretically expected behaviour. In the two dimensional case code optimization leads to a large speed-up. We also present the results of calculations for the ground state energy of the hydrogen molecular ion em ploying Sinc functions as a basis set. Modifications are required to make the basis functions suitable for calculating the ground state energy of the hydro gen molecular ion with the application of the cusp fac...
B-Splines as piecewise adaptation of Bernstein polynomials (aka, B-polys) are widely used as Ritz va...
This project is an immersive study in numerical methods, focusing on quantum molecular dynamics and ...
We present high accuracy calculations of molecular systems in a basis of explicitly correlated gauss...
AbstractThe presence of multiple Coulomb centers in molecules or solids poses a challenge when solvi...
Quantum mechanics undergraduate courses mostly focus on systems with known analytical solutions; the...
We develop a procedure for calculating an optimized Discrete Variable Representation (DVR) optimized...
We consider computational methods for simulating the dynamics of molecular systems governed by the t...
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure...
ABSTRACT: The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) [1] is ge...
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure...
The calculation time for the energy of atoms and molecules scales exponentially with system size on ...
ABSTRACT: Quantum Monte Carlo methods are accurate and promising many body techniques for electronic...
With an increased interest in accurately predicting aerothermal environments for planetary entry, re...
The time-dependent and time-independent Schrödinger equations have been numerically solved for sever...
Simple analytical wave functions satisfying appropriate boundary conditions are constructed for the ...
B-Splines as piecewise adaptation of Bernstein polynomials (aka, B-polys) are widely used as Ritz va...
This project is an immersive study in numerical methods, focusing on quantum molecular dynamics and ...
We present high accuracy calculations of molecular systems in a basis of explicitly correlated gauss...
AbstractThe presence of multiple Coulomb centers in molecules or solids poses a challenge when solvi...
Quantum mechanics undergraduate courses mostly focus on systems with known analytical solutions; the...
We develop a procedure for calculating an optimized Discrete Variable Representation (DVR) optimized...
We consider computational methods for simulating the dynamics of molecular systems governed by the t...
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure...
ABSTRACT: The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) [1] is ge...
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure...
The calculation time for the energy of atoms and molecules scales exponentially with system size on ...
ABSTRACT: Quantum Monte Carlo methods are accurate and promising many body techniques for electronic...
With an increased interest in accurately predicting aerothermal environments for planetary entry, re...
The time-dependent and time-independent Schrödinger equations have been numerically solved for sever...
Simple analytical wave functions satisfying appropriate boundary conditions are constructed for the ...
B-Splines as piecewise adaptation of Bernstein polynomials (aka, B-polys) are widely used as Ritz va...
This project is an immersive study in numerical methods, focusing on quantum molecular dynamics and ...
We present high accuracy calculations of molecular systems in a basis of explicitly correlated gauss...