computational chemistry

In treating electrons as waves, squaring the wave functions gives the probability density of the electron in space, giving these orbitals for different shells of the atom.

Convergence failures and hidden electronic states: the world of computational chemistry

Posted by David in Natural Sciences on May 8, 2015

With just over a week before 4th year project reports are due in for Natural Sciences, everyone’s quietly busying away attempting to tie everything together. My project has been half computational and half experimental, and although much of my effort is now in writing up I can’t convince myself to stop running simulations to try […]

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