Centrosymmetric materials with spin-degenerate bands are generally considered to be trivial for spintronics and related physics. In two-dimensional (2D) materials with multiple degenerate orbitals, we find that the spin-orbit coupling can induce spin-orbital locking, generate out-of-plane Zeemanlike fields displaying opposite signs for opposing orbitals, and create novel electronic states insensitive to in-plane magnetic field, which thus enables a new type of Ising superconductivity applicable to centrosymmetric materials. Many candidate materials are identified by high-throughput firstprinciples calculations. Our work enriches the physics and materials of Ising superconductivity, opening new opportunities for future research of 2D materials.

Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like the shift current conductivity of monolayer WS 2 , and achieve good agreement with previous calculations. This method bears many similarities to Wannier interpolation, which requires a challenging optimization of Wannier functions due to the conflicting requirements of orthogonality and localization. Although computationally heavier compared to Wannier interpolation, our procedure avoids the construction of Wannier functions and thus enables automated high throughput calculations of linear and nonlinear responses related to electrical, magnetic and optical material properties.

Finding low-energy conformers of organic molecules is a complex problem due to the flexibilities of the molecules and the high dimensionality of the search space. When such molecules are on nanoclusters, the search complexity is exacerbated by constraints imposed by the presence of the cluster and other surrounding molecules. To address this challenge, we modified our previously developed active learning molecular conformer search method based on Bayesian optimization and density functional theory. Especially, we have developed and tested strategies to avoid steric clashes between a molecule and a cluster. In this work, we chose a cysteine molecule on a well-studied gold−thiolate cluster as a model system to test and demonstrate our method. We found that cysteine conformers in a cluster inherit the hydrogen bond types from isolated conformers. However, the energy rankings and spacings between the conformers are reordered.

Identifying low-energy conformers with quantum mechanical accuracy for molecules with many degrees of freedom is challenging. In this work, we use the molecular dihedral angles as features and explore the possibility of performing molecular conformer search in a latent space with a generative model named variational auto-encoder (VAE). We bias the VAE towards low-energy molecular configurations to generate more informative data. In this way, we can effectively build a reliable energy model for the low-energy potential energy surface. After the energy model has been built, we extract local-minimum conformations and refine them with structure optimization. We have tested and benchmarked our low-energy latent-space (LOLS) structure search method on organic molecules with 5–9 searching dimensions. Our results agree with previous studies.

Identifying low-energy conformers with quantum mechanical accuracy for molecules with many degrees of freedom is challenging. In this work, we use the molecular dihedral angles as features and explore the possibility of performing molecular conformer search in a latent space with a generative model named variational auto-encoder (VAE). We bias the VAE towards low-energy molecular configurations to generate more informative data. In this way, we can effectively build a reliable energy model for the low-energy potential energy surface. After the energy model has been built, we extract local-minimum conformations and refine them with structure optimization. We have tested and benchmarked our low-energy latentspace (LOLS) structure search method on organic molecules with 5−9 searching dimensions. Our results agree with previous studies.

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