Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank

Present day computers do not have enough memory to store the high-dimensional tensors required when using a direct product basis to compute vibrational energy levels of a polyatomic molecule with more than about 5 atoms. One way to deal with this problem is to represent tensors using a tensor format. In this paper, we use CP format. Energy levels are computed by building a basis from vectors obtained by solving linear equations. The method can be thought of as a CP realization of a block inverse iteration method with multiple shifts. The CP rank of the tensors is fixed and the linear equations are solved with an Alternating Least Squares method. There is no need for rank reduction, no need for orthogonalization, and tensors with rank larger than the fixed rank used to solve the linear equations are never generated. The ideas are tested by computing vibrational energy levels of a 64-D bilinearly coupled model Hamiltonian and of acetonitrile(12-D).

A high resolution line list for AlO

Indications of aluminium monoxide in atmospheres of exoplanets are being reported. Studies using high resolution spectroscopy should allow a strong detection but require high accuracy laboratory data. A Marvel (measured active rotational-vibrational energy levels) analysis is performed for the available spectroscopic data on 27Al16O: 22 473 validated transitions are used to determine 6 485 distinct energy levels. These empirical energy levels are used to provide an improved, spectroscopically accurate version of the ExoMol ATP line list for 27Al16O; at the same time the accuracy of the line lists for the isotopically-substituted species 26Al16O, 27Al17O and 27Al18O are improved by correcting levels in line with the corrections used for 27Al16O. These line lists are available from the ExoMol database at http://www.exomol.com.

Research progress in the effects of terahertz waves on biomacromolecules

With the rapid development of terahertz technologies, basic research and applications of terahertz waves in biomedicine have attracted increasing attention. The rotation and vibrational energy levels of biomacromolecules fall in the energy range of terahertz waves; thus, terahertz waves might interact with biomacromolecules. Therefore, terahertz waves have been widely applied to explore features of the terahertz spectrum of biomacromolecules. However, the effects of terahertz waves on biomacromolecules are largely unexplored. Although some progress has been reported, there are still numerous technical barriers to clarifying the relation between terahertz waves and biomacromolecules and to realizing the accurate regulation of biological macromolecules by terahertz waves. Therefore, further investigations should be conducted in the future. In this paper, we reviewed terahertz waves and their biomedical research advantages, applications of terahertz waves on biomacromolecules and the effects of terahertz waves on biomacromolecules. These findings will provide novel ideas and methods for the research and application of terahertz waves in the biomedical field.