By Mark Tuckerman

This can be an exceptional e-book for Stat Mech scholars. My present Stat Mech professor steered it to us in the course of this semester (next yr she'll change to educating from it, which she may still) since it of its choice of issues that aren't came upon jointly at any place else. i discovered the extent difficult (I'm a first-year graduate scholar in a superb department), yet there's adequate aspect (LOTS of element -- this can be one looooong publication) to persist with the derivations. I specifically favored the relationship among conception and genuine computational algorithms; very worthwhile and brain-stimulating. additionally it hyperlinks uncomplicated rules (quantum and classical) and present equipment very well. One be aware: as my prof mentioned, there are a couple of error, however the corrections were published on Tuckerman's NYU Stat Mech type web site and they are effortless to stick to and never dire. (Which is nice simply because I definitely could not have discovered them.) besides, it is a actually nice ebook on a posh subject. I certainly suggest it for destiny scholars, and if it is not assigned, then use it as a complement like I did.

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**Additional info for Statistical Mechanics: Theory and Molecular Simulation**

**Sample text**

The components of the velocity v = (vx , vy ) = (x, ˙ y) ˙ are given by eqn. 8). Note, however, that these can also be expressed in terms of the angular velocity vector, ω. In particular, the velocity vector is expressible as a cross product v = r˙ = ω×r. 14) which are precisely the velocity components given by eqn. 8). Eqn. 14) determines the velocity of the relative position vector r. In the body-ﬁxed frame, the velocities of atoms 1 and 2 would be −r˙ /2 and r˙ /2, respectively. If we wish to determine the velocity of, for example, atom 1 at position r1 in a space-ﬁxed frame rather than in the body-ﬁxed frame, we need to add back the velocity of the body-ﬁxed frame.

R˙ N (pN )). 4) i=1 The momenta given in eqn. , rN . The relations derived above also hold for a set of generalized coordinates. , p3N )). 6) Now, according to eqn. , q3N ) = i=1 1 mi ∂qα ∂ri ∂qβ ∂ri · . , q3N )). 11) which are known as Hamilton’s equations of motion. Whereas the Euler–Lagrange equations constitute a set of 3N second-order diﬀerential equations, Hamilton’s equations constitute an equivalent set of 6N ﬁrst-order diﬀerential equations. When subject to the same initial conditions, the Euler–Lagrange and Hamiltonian equations of motion must yield the same trajectory.

Typically, we are interested in the behavior of large numbers of trajectories all seeded diﬀerently. Similarly, we are rarely interested in paths leading from one speciﬁc point in phase space to another as much as paths that evolve from one region of phase space to another. Therefore, the initial-value and endpoint formulations of classical trajectories can often be two routes to the solution of a particular problem. The action principle suggests the intriguing possibility that classical trajectories could be computed from an optimization procedure performed on the action given knowledge of the endpoints of the trajectory.