We present an ab initio study of electronically excited states of three-dimensional solids using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). The explicit use of translational symmetry, as implemented via Brillouin zone sampling and momentum conservation, is responsible for a large reduction in cost. Our largest system studied, which samples the Brillouin zone using 64 k-points (a 4x4x4 mesh) corresponds to a canonical EOM-CCSD calculation of 768 electrons in 640 orbitals. We study eight simple semiconductors and insulators, with direct singlet excitation energies in the range of 3 to 15 eV. Our predicted excitation energies exhibit a mean absolute error of 0.27 eV when compared to experiment. We furthermore calculate the energy of excitons with nonzero momentum and compare the exciton dispersion of LiF with experimental data from inelastic X-ray scattering. By calculating excitation energies under strain, we extract hydrostatic deformation potentials in order to quantify the strength of interactions between excitons and acoustic phonons. Our results indicate that coupled-cluster theory is a promising method for the accurate study of a variety of exciton phenomena in solids.
Assessment of long-range-corrected exchange-correlation kernels for solids: accurate exciton binding energies via an empirically scaled Bootstrap kernel
Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids
Centro de Física de Materiales - Materials Physics Center (CFM-MPC)（材料物理中心）；Donostia International Physics Center (DIPC)（多诺西亚国际物理中心）；EHU Quantum Center, Universidad del País Vasco/Euskal Herriko Unibertsitatea UPV/EHU（巴斯克大学量子中心）
Exciton Transport in Disordered Perovskite Nanocrystal Solids
Condensed Matter Physics Center, IFIMAC, Universidad Autónoma de Madrid（马德里自治大学凝聚态物理中心IFIMAC）；Departamento de Física de la Materia Condensada, Facultad de Ciencias, Universidad Autónoma de Madrid（马德里自治大学理学院凝聚态物理系）；Instituto de Ciencia de Materiales de Madrid, ICMM, Consejo Superior de Investigaciones Científicas, CSIC（西班牙国家研究委员会马德里材料科学研究所ICMM）；Departamento de Química Inorgánica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid（马德里康普顿斯大学化学学院无机化学系）
Queens College, City University of New York（纽约市立大学皇后学院）；Graduate Center, City University of New York（纽约市立大学研究生院）；Goethe University Frankfurt（法兰克福歌德大学）；Institute of Chemistry, Academia Sinica（中央研究院化学研究所）；National Center for Theoretical Sciences（国家理论科学中心）；University of California, Riverside（加州大学河滨分校）
Erratum: Solution of periodic Poisson's equation and the Hartree-Fock approach for solids with extended electron states: application to linear augmented plane wave method
Electromagnetically induced transparency with Cu$_2$O excitons in the presence of phonon coupling
Cu $_2$ O半导体中激子的高激发里德堡态为探索和控制固态环境中的强粒子相互作用提供了一种很有前途的方法。一个主要的障碍是大量的吸收背景，源于激子-声子耦合，位于里德堡激发光谱下，削弱了激子相互作用的影响。在这里，我们证明了在电磁诱导透明（EIT）的条件下，里德伯激子的双光子激发可以用来控制这个背景。基于描述已知单光子吸收光谱的微观理论，我们分析了双光子EIT允许将光学里德伯激发与声子诱导的吸收背景分离的条件，甚至完全抑制它。因此，我们的研究结果铺平了道路，利用里德堡封锁与铜$_2$ O激子在非线性光学和其他应用。
