You are on page 1of 26

Computational Physics

Computer Simulations in Physics

Computational physics
Computational physics is the study and
implementation of numerical algorithms
to solve problems in Physics for which a
quantitative theory already exists.
Computational physics is the
intermediate branch between theoretical
and experimental physics

Quantitative Theory +
+Experiment Conception +
+Computer =
=Numerical Experiment=
=Computer Experiment=
=Computational Experiment

Applications of computational
Computation now represents an essential
component of modern research in:
accelerator physics
fluid mechanics
lattice field theory/lattice gauge theory
(especially lattice quantum chromodynamics),
plasma physics (see plasma modeling)
solid state physics

Molecular Dynamics
F = ma
miai = Fi1 + Fi2 + Fi3 + + FiN,
where i = 1, 2, , N; N>100

Ion Formation from Charged

in Electrospray Ionization

Simulate the solvatochromism of

betaine-30 in BMIM[PF6]
Solvatochromism is the ability of a chemical substance
to change color due to a change in solvent polarity.

A water molecule, a commonlyused example of polarity. The two

charges are present with a negative
charge in the middle (red shade),
and a positive charge at the ends
(blue shade).


Time-Dependence of
The Spectral Shift

Direction between positions of ion

center in basic and excited state

Electrical Field

Znamenskiy, V. S.; Green, M. E. Topological Changes of

Hydrogen Bonding of Water with Acetic Acid: AIM and
NBO Studies. J. Phys. Chem. A.; 2004; 108(31); 65436553.

Quantum Calculations on
Hydrogen Bonds in Certain
Water Clusters Show
Cooperative Effects

E(D) = C1D +C2D2