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
physics
Computation now represents an essential
component of modern research in:
• accelerator physics
• Astrophysics
• fluid mechanics
• lattice field theory/lattice gauge theory
(especially lattice quantum chromodynamics),
• plasma physics (see plasma modeling)
• solid state physics
Molecular Dynamics
Simulations
F = ma
miai = Fi1 + Fi2 + Fi3 + … + FiN,
where i = 1, 2, …, N; N>100
Ion Formation from Charged
Nanodroplets
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).
betaine-30
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
2