Periodic Boundary Conditions - Practical Implementation: Continuity and The Minimum Image Convention

Practical Implementation: Continuity and The Minimum Image Convention

To implement periodic boundary conditions in practice, at least two steps are needed.

The first is to make an object which leaves the simulation cell on one side enter back on the other. This is of course a simple operation, and could in code be e.g. (for the x dimension, assuming an orthogonal unit cell centered on the origin):

if (periodicx) then if (x < -xsize*0.5) x=x+xsize if (x >= xsize*0.5) x=x-xsize endif

The second is to make sure that every distance between atoms, or other vector calculated from one atom to another, has a length and direction which corresponds to the minimum image criterion. This can be achieved as follows to calculate e.g. the x direction distance component from atom i to atom j:

if (periodicx) then dx = x(j) - x(i) if (abs(dx) > xsize*0.5) dx = dx - sign(xsize,dx) endif

Naturally both operations should be repeated in all 3 dimensions.

These operations can be written in much more compact form for orthorhombic cells if the origin is shifted to a corner of the box. Then we have, in one dimension, for positions and distances respectively:

! After x(i) update without regard to PBC: x(i)=x(i)-floor(x(i)/xsize)*xsize !For a box with the origin at the lower left vertex ! Works for xs lying in any image. dx=x(j)-x(i) dx=dx-nint(dx/(0.5*xsize))*xsize

For non-orthorhombic cells the situation can be considerably more complicated.

In simulations of ionic systems considerably more complicated operations may be needed to handle the long-range Coulomb interactions.

Read more about this topic:  Periodic Boundary Conditions

Famous quotes containing the words practical, continuity, minimum, image and/or convention:

    “The question of armaments, whether on land or sea, is the most immediately and intensely practical question connected with the future fortunes of nations and of mankind.”
    —Woodrow Wilson (1856–1924)

    “There is never a beginning, there is never an end, to the inexplicable continuity of this web of God, but always circular power returning into itself.”
    —Ralph Waldo Emerson (1803–1882)

    “There are ... two minimum conditions necessary and sufficient for the existence of a legal system. On the one hand those rules of behavior which are valid according to the system’s ultimate criteria of validity must be generally obeyed, and on the other hand, its rules of recognition specifying the criteria of legal validity and its rules of change and adjudication must be effectively accepted as common public standards of official behavior by its officials.”
    —H.L.A. (Herbert Lionel Adolphus)

    “I think that cars today are almost the exact equivalent of the great Gothic cathedrals: I mean the supreme creation of an era, conceived with passion by unknown artists, and consumed in image if not in usage by a whole population which appropriates them as a purely magical object.”
    —Roland Barthes (1915–1980)

    “By convention there is color, by convention sweetness, by
    convention bitterness, but in reality there are atoms and space.”
    —Democritus (c. 460–400 B.C.)