We calculate the exchange coupling J between electrons in a double-well potential in a twodimensional semiconductor environment within the Heitler-London (HL) approach. Two functional forms are considered for the single-well potential. We show that by choosing an appropriate and relatively simple single-electron variational wave function it is possible, within the HL approach, to significantly improve the estimates for J. In all cases the present scheme overcomes the artifacts and limitations at short interdot distances, previously attributed to the HL method, where unphysical triplet ground states have been found, and leads to an overall agreement with analytic interpolated expressions for J obtained for a donor-type model potential.PACS numbers: 03.67. Lx, 73.20.Hb, 85.35.Gv, For quantum computer architectures based on electron spins, 1,2,3,4,5 two-qubit logical gates can be implemented by entangling electrons bound to neighboring potential wells through a transient exchange coupling.1 Accurate evaluation of this coupling-namely, the difference in energy between triplet and singlet two-electron ground-state configurations-requires numerically intensive calculations which are highly dependent on the physical parameters of the system. Such parameters are in general not precisely known, and for this reason the Heitler-London (HL) method 6,7 is of special interest in providing intuitive insight and computational simplicity for prospective estimations of the exchange coupling strength over a wide range of potential-related parameters. This is particularly important for gated quantum dots in which the exact form of the potentials, produced by electrodes over a two-dimensional electron gas (2DEG), has to be modeled. Also, within the HL approach, it is in principle possible to explore the exchange energy at large interwell distances, which would require great computational effort in more accurate methods.Prospective model calculations based on the HL method have led to an inaccurate exchange coupling asymptotic (large interdot distances) decay and to unphysical artifacts such as predicting a triplet ground state at short interwell distances (negative-J anomaly).
8,9It is usually argued that these problems are due to limitations in the HL approach, 8,9 and it has been suggested that they could only be overcome within more complex quantum chemistry or numerical methods. 10,11,12,13,14,15,16,17,18 We show here that the limitations of previous studies are mainly due to the choice of the single-particle wave functions rather than being intrinsic to the HL method.Within the single-valley effective mass approximation, the Hamiltonian for an electron trapped in a single cylindrically symmetric well potential in a 2D semiconductor environment is given by h(ρ) = − ∂ 2 ∂ρ 2 + V (ρ), where ρ = x 2 + y 2 is the distance from the well minimum, and the energies and distances are given in atomic units Ry * = m ⊥ e 4 /2h 2 ε 2 and a * =h 2 ε/m ⊥ e 2 , respectively. Here the semiconductor is characterized by m ⊥ , the transverse eff...