University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei
“
The underlying physical laws necessary for the mathematical theory of a large
part of physics and the whole of chemistry are thus completely known, and the
difficulty is only that the exact application of these laws leads to equations
much too complicated to be soluble
.” – Dirac, 1929.
The equations that describe quantum mechanics, classical mechanics, gas/fluid
flow, electrical/magnetic fields induced by static or moving charges, are well
known. But analytical solutions are often intractable.
The invention of computers has provided a new exciting direction – to solve the
complex equations numerically, in a computer simulation.
Experiments  mathematical description  computer simulation
Once a certain number of experiments have been performed, it is necessary to
describe the results mathematically. If we succeed in describing the
phenomenon with mathematical equations, then we can predict the behavior of
the system of interest for a wide range of conditions, including the ones for
which experiments are difficult, too expensive, or not possible at all.
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 Fall '11
 Zhigilei
 Physics, mechanics, Atomistic Simulations, Leonid Zhigilei

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