Electronic excitations: density-functional versus many-body Green’s-function approaches

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6. Relativistic Many-Body Theory
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9. Near valence-band electronic properties of semiconducting β−Ga2O3 (100) single crystals
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17. Dielectric Properties of Ice and Liquid Water from First-Principles Calculations
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19. Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids
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36. Solvation effects on the band edge positions of photocatalysts from first principles
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37. Dynamic structure factor and dielectric function of silicon for finite momentum transfer: Inelastic x-ray scattering experiments andab initiocalculations
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39. First-principles simulations of exciton diffusion in organic semiconductors
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40. First-principles study of Ce3+-doped lanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification
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42. First-principles study of the luminescence of Eu 2 + -doped phosphors
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44. Time-dependent stochastic Bethe-Salpeter approach
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45. Can Monte Carlo track structure codes reveal reaction mechanism in DNA damage and improve radiation therapy?
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47. A Brief Compendium of Time-Dependent Density Functional Theory
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48. MoS 2 and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts
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49. Excitonic effects in a time-dependent density functional theory
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50. Combined Theoretical and Experimental Study of Band-Edge Control of Si through Surface Functionalization
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51. Quantum dot states and optical excitations of edge-modulated graphene nanoribbons
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52. Optical excitation of deep defect levels in insulators within many-body perturbation theory: The F center in calcium fluoride
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53. Dynamical screening in correlated electron systems—from lattice models to realistic materials
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54. Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
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55. Tetrahex carbides: Two-dimensional group-IV materials for nanoelectronics and photocatalytic water splitting
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56. QS G W ̂ : Quasiparticle self-consistent G W with ladder diagrams in W
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57. Frenkel versus charge-transfer exciton dispersion in molecular crystals
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58. Exciton dispersion from first principles
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59. Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation
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60. Quasiparticle Level Alignment for Photocatalytic Interfaces
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61. Tunable Exciton Funnel Using Moiré Superlattice in Twisted van der Waals Bilayer
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62. Versatile two-dimensional silicon diphosphide (SiP 2 ) for photocatalytic water splitting
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64. Photoinduced Single- and Multiple-Electron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots
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67. Quantum embedding theories to simulate condensed systems on quantum computers
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68. Bethe–Salpeter treatment of X-ray absorption including core-hole multiplet effects
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69. A First TDDFT Study of Metallocorrole Electronic Spectra: Copper meso ‐Triarylcorroles Exhibit Hyper Spectra
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70. Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies
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71. Quantum confinement-induced tunable exciton states in graphene oxide
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72. Optical and energy-loss spectra of the antiferromagnetic transition metal oxides MnO, FeO, CoO, and NiO including quasiparticle and excitonic effects
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73. Theoretical Investigation of Ta2O5, TaON, and Ta3N5: Electronic Band Structures and Absolute Band Edges
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74. Time-dependent density functional theory for interaction of ultrashort light pulse with thin materials
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75. Two-dimensional Pd 3 P 2 S 8 semiconductors as photocatalysts for the solar-driven oxygen evolution reaction: a theoretical investigation
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83. All-electron G W +Bethe-Salpeter calculations on small molecules
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85. Low-cost alternatives to the Bethe-Salpeter equation: Towards simple hybrid functionals for excitonic effects in solids
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