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

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Items 101–200 of 1,001

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8. Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
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10. Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters
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19. Bottom-up synthesis of multifunctional nanoporous graphene
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30. Ab initio theory of the nitrogen‐vacancy center in diamond
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31. Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach
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37. Fully self-consistent GW calculations for molecules
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38. Theoretical perspective of photocatalytic properties of single-layer SnS 2
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42. Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
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47. Strong light‐matter coupling in quantum chemistry and quantum photonics
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49. Surface Plasmons and Nonlocality: A Simple Model
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50. AbInitioNonadiabatic Molecular Dynamics of the Ultrafast Electron Injection across the Alizarin−TiO2Interface
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51. Optical and Electronic Properties of Two‐Dimensional Layered Materials
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52. Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
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53. Thioindigo Dyes: Highly Accurate Visible Spectra with TD-DFT
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55. Time-dependent density-functional description of nuclear dynamics
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56. Instantaneous Band Gap Collapse in Photoexcited Monoclinic VO2 due to Photocarrier Doping
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57. Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials
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58. Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures
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59. Density Functional Methods for Excited States: Equilibrium Structure and Electronic Spectra
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60. Influence of Excited Carriers on the Optical and Electronic Properties of MoS2
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61. Vibrational and optical properties of MoS2: From monolayer to bulk
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62. Challenges in Modeling Materials Properties Without Experimental Input
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63. Time-dependent density-functional theory for molecules and molecular solids
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64. Combining Wave Function Methods with Density Functional Theory for Excited States
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69. Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
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70. Phonon softening and direct to indirect band gap crossover in strained single-layer MoSe 2
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75. Fundamentals of Condensed Matter Physics
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77. The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
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78. Δ self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces
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80. Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy
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82. Conserving G W scheme for nonequilibrium quantum transport in molecular contacts
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83. Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory
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84. Dielectric Genome of van der Waals Heterostructures
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85. Quasiparticle bands and spectra of Ga2O3 polymorphs
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86. Perspectives on double-excitations in TDDFT
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87. Band structure and optical transitions in atomic layers of hexagonal gallium chalcogenides
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88. Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures
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89. Fluids and Electrolytes under Confinement in Single-Digit Nanopores
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90. Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH
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92. Quasiparticle and optical properties of rutile and anatase TiO2
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93. Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials
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94. Quasiparticle GW calculations for solids, molecules, and two-dimensional materials
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95. Strong Charge-Transfer Excitonic Effects and the Bose-Einstein Exciton Condensate in Graphane
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96. Unified description of ground and excited states of finite systems: The self-consistent GW approach
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97. G W quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite
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99. Ab initiostudy of the optical absorption and wave-vector-dependent dielectric response of graphite
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100. New Superconducting and Semiconducting Fe-B Compounds Predicted with anAb InitioEvolutionary Search
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