A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

RESEARCH ARTICLE Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Rise of silicene: A competitive 2D material

Fundamental aspects of steady-state conversion of heat to work at the nanoscale

We investigate the quantum anomalous Hall effect (QAHE) and related chiral transport in the millimeter-size ${({\mathrm{Cr}}_{0.12}{\mathrm{Bi}}_{0.26}{\mathrm{Sb}}_{0.62})}_{2}{\mathrm{Te}}_{3}$ films. With high sample quality and robust magnetism at low temperatures, the quantized Hall conductance of ${e}^{2}/h$ is found to persist even when the film thickness is beyond the two-dimensional (2D) hybridization limit. Meanwhile, the Chern insulator-featured chiral edge conduction is manifested by the nonlocal transport measurements. In contrast to the 2D hybridized thin film, an additional weakly field-dependent longitudinal resistance is observed in the ten-quintuple-layer film, suggesting the influence of the film thickness on the dissipative edge channel in the QAHE regime. The extension of the QAHE into the three-dimensional thickness region addresses the universality of this quantum transport phenomenon and motivates the exploration of new QAHE phases with tunable Chern numbers. In addition, the observation of scale-invariant dissipationless chiral propagation on a macroscopic scale makes a major stride towards ideal low-power interconnect applications.

Scale-invariant quantum anomalous Hall effect in magnetic topological insulators beyond the two-dimensional limit.

The assembly of individual two-dimensional materials into van der Waals heterostructures enables the construction of layered three-dimensional materials with desirable electronic and optical properties. A core problem in the fabrication of these structures is the formation of clean interfaces between the individual two-dimensional materials which would affect device performance. We present here a technique for the rapid batch fabrication of van der Waals heterostructures, demonstrated by the controlled production of 22 mono-, bi- and trilayer graphene stacks encapsulated in hexagonal boron nitride with close to 100% yield. For the monolayer devices, we found semiclassical mean-free paths up to 0.9 μm, with the narrowest samples showing clear indications of the transport being affected by boundary scattering. The presented method readily lends itself to fabrication of van der Waals heterostructures in both ambient and controlled atmospheres, while the ability to assemble pre-patterned layers paves the way for complex three-dimensional architectures.

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The hot pick-up technique for batch assembly of van der Waals heterostructures

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Papers

Electronic Transport In Mesoscopic Systems