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N. Theodorakopoulos- Nonlinear physics (solitons, chaos, discrete breathers)

N. Theodorakopoulos- Nonlinear physics (solitons, chaos, discrete breathers)

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For a given set of lattice displacements {un} we denote the excitonic wave function by

|Ψ >=

n

αn(t)B†

n|0 >

(16.5)

where|0 > is the bosonic vacuum state and the amplitudes αn(t) depend parametrically on
the lattice configuration {un}. Normalization of the quantum state demands that
n

|αn|2

= 1 .

(16.6)

The time evolution proceeds according to the time-dependent Schr¨odinger equation

i¯h ∂

∂t|Ψ >= ˆ

H|Ψ >

(16.7)

where ˆ

H = Hexc + Hint is the quantum part of the Hamiltonian (remember, at this stage

Hph is just a c-number!); with the Ansatz (16.5) the Schr¨odinger equation (16.7) can be
written as a set of coupled equations for the complex amplitudes

i¯h∂αn

∂t = E0αn +χ(un+1un)αnJ(αn+1 +αn−1) .

(16.8)

The total energy

The expectation value of the excitonic part of the energy can be expressed in terms of the
amplitudes as

< Ψ|ˆ

H|Ψ >=

n

[E0 +χ(un+1un)]α∗

nαnJ

n

α∗

n(αn+1 +αn−1) . (16.9)

The total energy of a given exciton-phonon configuration {un,αn} is

=< Ψ|ˆ

H|Ψ > +Hph({un}) .

(16.10)

The limiting case χ = 0

In the limiting case χ = 0, (16.8) reduces to

i¯h∂αn

∂t = E0αnJ(αn+1 +αn−1) ,

(16.11)

which has plane wave solutions of the form

α(q)

n (t) = 1

N

ei(qx− q

¯h t)

(16.12)

152

16 Localization and transport of energy in proteins: The Davydov soliton

with total energy

q = E02J cosqa¯hωq

(16.13)

where the a is the lattice constant (the distance between successive sites along a single strand
of the helix). These plane waves are the excitons which, according to Davydov, would exhibit
dispersion over a time scale much too short to be relevant for biological energy transport.

The group velocity of excitons is given by

vg = ∂ωq

∂q = 2Ja

¯h sinqa .

(16.14)

In the long-wavelength limit the exciton energy takes the form

q = E02J + ¯h2

4Ja2v2

g .

(16.15)

We identify

m∗ = ¯h2
2Ja2

as the exciton’s effective mass.

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