标题
Gap renormalization of molecular crystals from density-functional theory
作者
关键词
-
出版物
PHYSICAL REVIEW B
Volume 88, Issue 8, Pages -
出版商
American Physical Society (APS)
发表日期
2013-08-31
DOI
10.1103/physrevb.88.081204
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- First-Principles Calculation of Dielectric Response in Molecule-Based Materials
- (2013) Henry M. Heitzer et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Electrodynamic response and stability of molecular crystals
- (2013) Bohdan Schatschneider et al. PHYSICAL REVIEW B
- Coulomb-hole summations and energies forGWcalculations with limited number of empty orbitals: A modified static remainder approach
- (2013) Jack Deslippe et al. PHYSICAL REVIEW B
- Quantitative molecular orbital energies within a G0W0 approximation
- (2012) S. Sharifzadeh et al. EUROPEAN PHYSICAL JOURNAL B
- Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
- (2012) Leeor Kronik et al. Journal of Chemical Theory and Computation
- Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases
- (2012) Michael E. Foster et al. Journal of Chemical Theory and Computation
- Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient
- (2012) Monika Srebro et al. Journal of Physical Chemistry Letters
- Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional
- (2012) M J Lucero et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra
- (2012) Thomas Körzdörfer et al. PHYSICAL REVIEW B
- Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory
- (2012) Peter Puschnig et al. PHYSICAL REVIEW B
- Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
- (2012) Sahar Sharifzadeh 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
- Correction: The Dielectric Constant of Self-Assembled Monolayers
- (2011) Lorenz Romaner et al. ADVANCED FUNCTIONAL MATERIALS
- Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
- (2011) X. Blase et al. APPLIED PHYSICS 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
- Electronic level alignment at a metal-molecule interface from a short-range hybrid functional
- (2011) Ariel Biller et al. JOURNAL OF CHEMICAL PHYSICS
- Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
- (2011) Thomas Körzdörfer et al. JOURNAL OF CHEMICAL PHYSICS
- Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case
- (2011) Gjergji Sini et al. Journal of Chemical Theory and Computation
- He I Ultraviolet Photoelectron Spectroscopy of Benzene and Pyridine in Supersonic Molecular Beams Using Photoelectron Imaging
- (2011) Suet-Yi Liu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ab Initio Calculation of the Electronic Absorption of Functionalized Octahedral Silsesquioxanes via Time-Dependent Density Functional Theory with Range-Separated Hybrid Functionals
- (2011) Heidi Phillips et al. JOURNAL OF PHYSICAL CHEMISTRY A
- First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
- (2011) X. Blase 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
- Density-based mixing parameter for hybrid functionals
- (2011) Miguel A. L. Marques et al. PHYSICAL REVIEW B
- Hole Localization in Molecular Crystals from Hybrid Density Functional Theory
- (2011) Na Sai et al. PHYSICAL REVIEW LETTERS
- Reliability of Hybrid Functionals in Predicting Band Gaps
- (2011) Manish Jain et al. PHYSICAL REVIEW LETTERS
- Simple Approximate Physical Orbitals forGWQuasiparticle Calculations
- (2011) Georgy Samsonidze et al. PHYSICAL REVIEW LETTERS
- Polarizability, Susceptibility, and Dielectric Constant of Nanometer-Scale Molecular Films: A Microscopic View
- (2010) Amir Natan et al. ADVANCED FUNCTIONAL MATERIALS
- Tuned Range-Separated Hybrids in Density Functional Theory
- (2010) Roi Baer et al. Annual Review of Physical Chemistry
- Anomalous molecular orbital variation upon adsorption on a wide band gap insulator
- (2010) Wei Chen et al. JOURNAL OF CHEMICAL PHYSICS
- Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals
- (2010) T. Körzdörfer 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
- Koopmans’ springs to life
- (2009) Ulrike Salzner et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers
- (2009) Noa Marom et al. Journal of Chemical Theory and Computation
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- A new generalized Kohn–Sham method for fundamental band-gaps in solids
- (2009) Helen R. Eisenberg et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps
- (2009) Adi Makmal et al. PHYSICAL REVIEW B
- Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
- (2009) J. M. Garcia-Lastra et al. PHYSICAL REVIEW B
- Controlling Polarization at Insulating Surfaces: Quasiparticle Calculations for Molecules Adsorbed on Insulator Films
- (2009) Christoph Freysoldt et al. PHYSICAL REVIEW LETTERS
- Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes
- (2009) Kristian S. Thygesen et al. PHYSICAL REVIEW LETTERS
- The Dielectric Constant of Self-Assembled Monolayers
- (2008) Lorenz Romaner et al. ADVANCED FUNCTIONAL MATERIALS
- Band structure calculations based on screened Fock exchange method
- (2008) Tomomi Shimazaki et al. CHEMICAL PHYSICS LETTERS
- Generalized gradient approximation model exchange holes for range-separated hybrids
- (2008) Thomas M. Henderson et al. JOURNAL OF CHEMICAL PHYSICS
- Orientation-dependent ionization energies and interface dipoles in ordered molecular assemblies
- (2008) Steffen Duhm et al. NATURE MATERIALS
- Determination of transport levels of organic semiconductors by UPS and IPS
- (2008) S Krause et al. NEW JOURNAL OF PHYSICS
- Optical spectra and exchange-correlation effects in molecular crystals
- (2008) Na Sai et al. PHYSICAL REVIEW B
- Orbital-dependent density functionals: Theory and applications
- (2008) Stephan Kümmel et al. REVIEWS OF MODERN PHYSICS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started