Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond.

block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio electronic structure Hamiltonians and implements many quantum chemistry extensions to the density matrix renormalization group, such as dynamical correlation theories.

Manipulating Lone-Pair-Driven Luminescence in 0D Tin Halides by Pressure-Tuned Stereochemical Activity from Static to Dynamic.

The excellent luminescence properties and structural dynamics driven by the stereoactivity of the lone pair in a variety of low-dimensional ns metal halides have attracted growing investigations for optoelectronic applications. However, the structural and photophysical aspects of the excited state associated with the lone pair expression are currently open questions. Herein, zero-dimensional Sn-based halides with static stereoactive 5 s lone pairs are selected as a model system to understand the correlations between the distinctive lone pair expression and the excited-state structural relaxation and charge carrier dynamics by continuous lattice manipulation.

Revealing the Mechanism of Pressure-Induced Emission in Layered Silver-Bismuth Double Perovskites.

Pressure-induced emission (PIE) associated with self-trapping excitons (STEs) in low-dimensional halide perovskites has attracted great attention for better materials-by-design. Here, using 2D layered double perovskite (C H CH CH NH ) AgBiBr as a model system, we advance a fundamental physicochemical mechanism of the PIE from the perspective of carrier dynamics and excited-state behaviors of local lattice distortion. We observed a pressure-driven STE transformation from dark to bright states, corresponding a strong broadband Stokes-shifted emission.

Pros and cons of the time-dependent hybrid density functional approach for calculating the optical spectra of solids: a case study of CeO.

The prediction of optical spectra of complex solids remains a great challenge for first-principles calculations due to the huge computational cost of the state-of-the-art many-body perturbation theory based GW-Bethe Salpeter equation (BSE) approach. An alternative method is the time-dependent density-functional theory (TDDFT) based on hybrid exchange-correlation functionals, which involves the essential ingredients of electron-hole interactions in its formalism in contrast to its local/semi-local functional counterparts. In this work, we investigate the optical absorption spectra of ceria (CeO2), a prototypical lanthanide oxide with a 4f0 configuration, utilizing TDDFT based on four well-established hybrid functionals for ground state DFT calculations.