Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
出版年份 2015 全文链接
标题
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
作者
关键词
-
出版物
PHYSICAL REVIEW B
Volume 92, Issue 8, Pages -
出版商
American Physical Society (APS)
发表日期
2015-08-27
DOI
10.1103/physrevb.92.081204
参考文献
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- (2015) Vojtěch Vlček et al. JOURNAL OF CHEMICAL PHYSICS
- Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids
- (2015) Anna Maria Ferrari et al. Journal of Chemical Theory and Computation
- Simple screened exact-exchange approach for excitonic properties in solids
- (2015) Zeng-hui Yang et al. PHYSICAL REVIEW B
- First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals
- (2015) Ngoc Linh Nguyen et al. PHYSICAL REVIEW LETTERS
- Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
- (2015) Santiago Rigamonti et al. PHYSICAL REVIEW LETTERS
- Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties
- (2014) Jochen Autschbach et al. ACCOUNTS OF CHEMICAL RESEARCH
- Mesoscopic Features of Charge Generation in Organic Semiconductors
- (2014) Brett M. Savoie et al. ACCOUNTS OF CHEMICAL RESEARCH
- Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals
- (2014) Thomas Körzdörfer et al. ACCOUNTS OF CHEMICAL RESEARCH
- Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
- (2014) David A. Egger et al. Journal of Chemical Theory and Computation
- Electronic and Optical Structure of Wurtzite CuInS2
- (2014) Stanko Tomić et al. Journal of Physical Chemistry C
- Orbital gap predictions for rational design of organic photovoltaic materials
- (2014) Heidi Phillips et al. ORGANIC ELECTRONICS
- Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms
- (2014) C. Faber et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- Experimental and theoretical electronic structure of quinacridone
- (2014) Daniel Lüftner et al. PHYSICAL REVIEW B
- Novel metal–organic framework linkers for light harvesting applications
- (2014) Michael E. Foster et al. Chemical Science
- A Brief Compendium of Time-Dependent Density Functional Theory
- (2013) Carsten A. Ullrich et al. BRAZILIAN JOURNAL OF PHYSICS
- Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene
- (2013) Sahar Sharifzadeh et al. Journal of Physical Chemistry Letters
- The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
- (2013) E. J. Baerends et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Gap renormalization of molecular crystals from density-functional theory
- (2013) Sivan Refaely-Abramson et al. PHYSICAL REVIEW B
- Optical spectra of solids obtained by time-dependent density functional theory with the jellium-with-gap-model exchange-correlation kernel
- (2013) Paolo E. Trevisanutto et al. PHYSICAL REVIEW B
- Optical absorption spectra of gold clusters Aun (n = 4, 6, 8,12, 20) from long-range corrected functionals with optimal tuning
- (2012) Jessica V. Koppen et al. JOURNAL OF CHEMICAL PHYSICS
- Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
- (2012) Leeor Kronik et al. Journal of Chemical Theory and Computation
- Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
- (2012) Sahar Sharifzadeh et al. PHYSICAL REVIEW B
- Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene
- (2012) Pierluigi Cudazzo et al. PHYSICAL REVIEW B
- Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
- (2012) Sivan Refaely-Abramson et al. PHYSICAL REVIEW LETTERS
- BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
- (2011) Jack Deslippe et al. COMPUTER PHYSICS COMMUNICATIONS
- First-principles optical response of semiconductors and oxide materials
- (2011) Leonardo Bernasconi et al. PHYSICAL REVIEW B
- Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
- (2011) Sivan Refaely-Abramson et al. PHYSICAL REVIEW B
- Reliability of Hybrid Functionals in Predicting Band Gaps
- (2011) Manish Jain et al. PHYSICAL REVIEW LETTERS
- Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory
- (2011) S. Sharma et al. PHYSICAL REVIEW LETTERS
- Tuned Range-Separated Hybrids in Density Functional Theory
- (2010) Roi Baer et al. Annual Review of Physical Chemistry
- Koopmans’ condition for density-functional theory
- (2010) Ismaila Dabo et al. PHYSICAL REVIEW B
- Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
- (2010) Tamar Stein et al. PHYSICAL REVIEW LETTERS
- A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
- (2009) Mary A. Rohrdanz et al. JOURNAL OF CHEMICAL PHYSICS
- Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree–Fock-type exchange introduce excitonic effects?
- (2008) Artur F. Izmaylov et al. JOURNAL OF CHEMICAL PHYSICS
- Dielectric properties and excitons for extended systems from hybrid functionals
- (2008) Joachim Paier et al. PHYSICAL REVIEW B
- Orbital-dependent density functionals: Theory and applications
- (2008) Stephan Kümmel et al. REVIEWS OF MODERN PHYSICS
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