An overview of
computational chemistry
, Computational chemistry is used for finding solutions relevant to chemical problems by
the application of chemical, mathematical and computing skills. This will also help to
design new materials with desired properties especially in the areas involving hazardous
and explosive chemicals and provide improvements in health, safety, and environment.
Advances in computational chemistry are very helpful in chemical and material
research. It also helps chemists make predictions before running the actual experiments
so that one can be better prepared for making observations. The increased application of
computational technologies is useful to investigate materials that are too difficult to
handle or too expensive to purchase and will minimize production of waste.
Using mathematical methods in computational chemistry, two-particle systems
can be solved exactly producing solutions in terms of analytical functions. For systems
composed of more than two particles computational methods can, however, produce
approximate solutions, which in principle may be refined to any desired degree of
accuracy. The numerically intensive tasks are typically related to simulating the
behaviour of the real world, by a more or less sophisticated computational model. The
dynamical equation describes the time evolution of a system. The mathematical form
for the dynamical equation depends on the mass and velocity of the particles, and can be
divided into four regimes (Figure .1). Newtonian mechanics, exemplified by Newton’s
second law (F = ma), applies for “heavy”, “slow-moving” particles. Relativistic effects
become important when the velocity is comparable to the speed of light, causing an
increase in the particle mass ‘m’ relative to the rest mass mo.
computational chemistry
, Computational chemistry is used for finding solutions relevant to chemical problems by
the application of chemical, mathematical and computing skills. This will also help to
design new materials with desired properties especially in the areas involving hazardous
and explosive chemicals and provide improvements in health, safety, and environment.
Advances in computational chemistry are very helpful in chemical and material
research. It also helps chemists make predictions before running the actual experiments
so that one can be better prepared for making observations. The increased application of
computational technologies is useful to investigate materials that are too difficult to
handle or too expensive to purchase and will minimize production of waste.
Using mathematical methods in computational chemistry, two-particle systems
can be solved exactly producing solutions in terms of analytical functions. For systems
composed of more than two particles computational methods can, however, produce
approximate solutions, which in principle may be refined to any desired degree of
accuracy. The numerically intensive tasks are typically related to simulating the
behaviour of the real world, by a more or less sophisticated computational model. The
dynamical equation describes the time evolution of a system. The mathematical form
for the dynamical equation depends on the mass and velocity of the particles, and can be
divided into four regimes (Figure .1). Newtonian mechanics, exemplified by Newton’s
second law (F = ma), applies for “heavy”, “slow-moving” particles. Relativistic effects
become important when the velocity is comparable to the speed of light, causing an
increase in the particle mass ‘m’ relative to the rest mass mo.
