The structural change in InAs(001)-(2×3) wetting layer surfaces grown on GaAs is investigated using ab initiobased approach incorporating temperature T and beam equivalent pressure p. Our calculated results reveal that the (2×3) surface fully covered by As dimers is unstable while the (n×3) surfaces (n =4, 6, and 8) with (n − 1) dimers including In-As and one missing dimer is more stable at the conventional molecular beam epitaxial (MBE) growth conditions such as T = 703 K under pIn = 1.0×10−7 Torr and pAs 4 = 7.5×10 −7 Torr. On the (n×3) surfaces, In atoms are incorporated through In-As dimer formation with As desorption. The resultant (4×3) surface consists of three In-As dimers and one missing dimer. The (6×3) surface has three In-As dimers, two As dimers, and one missing dimer. Only one In-As dimer emerges with six As dimers and one missing dimer on the (8×3) surface. The missing dimer region becomes favorable site for further In adsorption. Moreover, the (8×3) can easily change to the (4×3) with In adsorption and subsequent As dimer desorption on the initial (8×3). The existence ratio R for the (4×3) and (6×3) units is respectively estimated to be R = 0.70 and 0.30 satisfying 0.375 ML desorption of As on the (2×3) to form the (2×4)α2. This is consistent with experimental results. Consequently, the (n×3) surfaces including In-As dimers appear during MBE growth instead of the (2×3) surface with As-dimers.