Generalized Gradient Approximation Made Simple
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October 1996 |
A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules
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June 2015 |
Collective oscillation in liquid water
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May 1974 |
Photoelectron Spectra of Aqueous Solutions from First Principles
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May 2016 |
Optical properties of tungsten trioxide from first-principles calculations
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April 2013 |
Maximally localized Wannier functions: Theory and applications
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October 2012 |
A Finite-Field Approach for GW Calculations beyond the Random Phase Approximation
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November 2018 |
Architecture of Qbox: A scalable first-principles molecular dynamics code
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January 2008 |
A Closed Set of Normal Orthogonal Functions
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January 1923 |
New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations
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August 2014 |
Electron affinity of liquid water
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January 2018 |
Large-scale -BSE calculations with scaling: Excitonic effects in dye-sensitized solar cells
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February 2017 |
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
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November 2013 |
Turbo charging time-dependent density-functional theory with Lanczos chains
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April 2008 |
Electronic excitations: density-functional versus many-body Green’s-function approaches
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June 2002 |
Non-Adiabatic Meson Theory of Nuclear Forces
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May 1950 |
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
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April 2008 |
Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon
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September 1986 |
Optical spectra and electronic structure of ice
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October 1983 |
Bound Excitons in Time-Dependent Density-Functional Theory: Optical and Energy-Loss Spectra
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December 2003 |
Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set
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June 2015 |
Blueshifting the Onset of Optical UV Absorption for Water under Pressure
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May 2011 |
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
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October 2011 |
High resolution photoelectron spectroscopy of C60−
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May 1999 |
Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems
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September 2015 |
A Relativistic Equation for Bound-State Problems
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December 1951 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Self-consistent hybrid functional for condensed systems
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May 2014 |
Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2
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February 2010 |
Phonons and related crystal properties from density-functional perturbation theory
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July 2001 |
High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials
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January 2017 |
Modelling heterogeneous interfaces for solar water splitting
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January 2017 |
Many-Particle Effects in the Optical Excitations of a Semiconductor
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July 1979 |
Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy
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March 2006 |
Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects
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May 2008 |
Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory
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October 2010 |
Optical and Dielectric Properties of Water in the Vacuum Ultraviolet
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June 1972 |
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
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August 1965 |
Ab initio calculations of absorption spectra of semiconducting nanowires within many-body perturbation theory
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January 2012 |
Density-Functional Theory for Time-Dependent Systems
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March 1984 |
GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code
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February 2018 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Dynamical Shift and Broadening of Core Excitons in Semiconductors
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November 1982 |
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
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November 2010 |
Inhomogeneous Electron Gas
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November 1964 |
Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters
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April 1998 |
Proton disorder in cubic ice: Effect on the electronic and optical properties
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August 2015 |
Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding
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January 2005 |
‘‘Magic number’’ carbon clusters: Ionization potentials and selective reactivity
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March 1991 |
Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection
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December 2012 |
Optical Absorption of Gas Phase C 60 and C 70
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November 1993 |
Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm–Dancoff Approximation
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June 2014 |
Optimization algorithm for the generation of ONCV pseudopotentials
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November 2015 |
An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation
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May 2017 |
Rationale for mixing exact exchange with density functional approximations
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December 1996 |
Iterative calculations of dielectric eigenvalue spectra
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June 2009 |
Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals
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July 2015 |
Efficient iterative method for calculations of dielectric matrices
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September 2008 |
Optical Constants of Magnesium Oxide and Lithium Fluoride in the Far Ultraviolet*
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January 1967 |
Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory
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January 2013 |
Equilibration and analysis of first-principles molecular dynamics simulations of water
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March 2018 |
Electron-hole excitations and optical spectra from first principles
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August 2000 |
Large Scale GW Calculations
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May 2015 |
yambo: An ab initio tool for excited state calculations
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August 2009 |
SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation
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August 2009 |