Numerical methods and problems involving the solution of the Schrodinger equation and related subatomic models.
2
votes
0answers
34 views
Trying to generate a wave function basis set
For a little project I'm working on, I am trying to generate a wavefunction basis set I can use in Quantum Monte Carlo (DMC to be specific). Preferably, it would be a linear combination of Slater ...
3
votes
2answers
60 views
What is the difference in accuracy between fully QM atomic simulations vs QM + classical?
If I want to do a very accurate simulation of a molecular system (e.g. 2 hydrogen atoms), then I'll want to use something like diffusion Monte Carlo to determine the energies of these atoms in ...
3
votes
0answers
73 views
Hamiltonian Matrix Size in Schrodinger Equation
I'm attempting to solve the particle-in-a-box problem using Scipy (with the help of http://www.physics.buffalo.edu/phy410-505/2011/topic4/app2/index.html). At first, I used a 16x16 matrix to model the ...
3
votes
1answer
114 views
What is a good introduction to mixed quantum-classical modelling
Currently, I have some experience with classical molecular dynamics simulations, and I've had undergraduate course in quantum mechanics (the course was "analytical" one, no approaches to computer ...
8
votes
1answer
224 views
Numerical Methods for the Schrodinger Equation
We are comparing the performance of various numerical methods that can be used to solve the Schrodinger's Equation for the Hydrogen Atom interacting with a strong laser pulse (too strong to use ...
2
votes
0answers
220 views
How to find Lyapunov exponent for coupled system
Answer gives a software for calculating conditional lyapunov exponent (CLE) for coupled oscillators in chaos synchronization. However, its hard to follow and there is no graphical output of the plot ...
5
votes
2answers
88 views
Are there any QM macromolecule simulation methods that can use an electron density map as input?
I am not an xray crystallographer, but from what I've heard there's often a good deal of guess work and intuition involved in the process of fitting a ball-and-stick molecular model to a ...
21
votes
7answers
456 views
Where do the laws of quantum mechanics break down in simulations?
As someone who holds a BA in physics I was somewhat scandalized when I began working with molecular simulations. It was a bit of a shock to discover that even the most detailed and computationally ...
