Relativistic computational methods

  • What is computational chemistry used for?

    Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving complex chemical problems.
    It exploits methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures, the interactions, and the properties of molecules [43]..

  • What is the formula for relativistic mechanics?

    The velocity v of any particle in relativistic mechanics is given by v = pc2/E, and the relation between energy E and momentum is E2 = m2c4 + p2c2.
    Thus, for massless particles E =pc and the 4-momentum is given by (p/c, p)..

  • When should you use relativistic calculations?

    In general you will want to use the relativistic energy any time a particle is moving at any rate nearing the speed of light, which generally means any speed which is, or can be, provided in terms of 'c'.
    For most problems you should be able to identify this from the context..

  • In special relativity, an object that has a mass cannot travel at the speed of light.
    Relativistic mass is defined as mrel=Ec2 and can be viewed as the proportionality constant between the velocity and the momentum.
    Relativistic energy is connected with rest mass via the following equation: Er=√(m0c2)2+(pc)2.
  • Relativistic Velocity Addition
    u= v+u′1+vu′c2 v + u ′ 1 + v u ′ c 2 , where v is the relative velocity between two observers, u is the velocity of an object relative to one observer, and u′ is the velocity relative to the other observer.
  • Step 1: Determine the ratio of the object's velocity to the speed of light.
    Step 2: Calculate the relativistic factor using the equation γ = 1 1 − β 2 .
May 4, 2016In this chapter, we briefly discuss the theoretical foundations of relativistic two-component methods used in quantum chemistry calculations 

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