Erratum: Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles [Phys. Rev. Lett. 114 , 176401 (2015)]

Abstract

This corrects the article DOI: 10.1103/PhysRevLett.114.176401.

Ab initio study of Li, Mg and Al insertion into rutile VO2: fast diffusion and enhanced voltages for multivalent batteries

“…Spin polarization is included, and all calculations were performed for the ferromagnetic (FM) spin ordering, which is a ground-state magnetic state of VO 2 (R). [46][47][48] We have also found that the total energies of the Li-inserted phases with FM ordering are lower than those with AFM ordering (Table S1 in the Supporting information). Thus, all presented results are according to FM ordering.…”

Insulating phases of vanadium dioxide are Mott-Hubbard insulators

“…[1][2][3], are too numerous to be referenced here. A significant proportion of the literature on the nature of insulating VO 2 , particularly in recent years [4][5][6][7][8][9][10][11][12][13][14][15][16][17], has struggled to decouple the contributions of the Mott-Hubbard and Peierls mechanisms because of an emphasis on the M 1 phase. Interestingly, it has long been recognized that measuring the electronic properties of two additional insulating VO 2 phases, the monoclinic M 2 and triclinic T, could potentially settle the debate about the origin of the energy gap, but the measurements have been difficult to achieve.…”

Clean and Convenient Tessellations for Number Counting Jastrow Factors

“…Our present calculations have used only a single-determinant reference in an effort to demonstrate the power of these number projecting factors in a limited setting, and future work will explore complex references that span a larger portion of the configuration space, taking full advantage of recent advances in multi-slater expansion optimization techniques 79,80 and compact functional forms like the antisymmeterized geminal power ansatz. The counting Jastrow does not increase the compuational cost-scaling of wavefunction evaluations compared to those already within the reach of DMC in larger chemical systems (such as TJS with ∼1000 electrons) [81][82][83] and can be straightforwardly applied at scale, subject to the development of optimization techniques 84 that can efficiently handle the growing number of variational parameters that these Jastrows and orbital rotations introduce. In particular, the counting Jastrow's efficient representation of populationbased correlations suggests application to charge-transfer excited states and complements recent work in excited state variational theory 85 .…”