Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

(2016) Joseph W. Knight et al.   Journal of Chemical Theory and Computation

Modeling Photoionization of Aqueous DNA and Its Components

(2015) Eva Pluhařová et al.   ACCOUNTS OF CHEMICAL RESEARCH

A State-Specific PCM–DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases

(2015) Aurora Muñoz-Losa et al.   CHEMICAL PHYSICS LETTERS

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

(2015) Fabien Bruneval et al.   JOURNAL OF CHEMICAL PHYSICS

A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach

(2015) A. Klamt et al.   Journal of Chemical Theory and Computation

One-Electron Energies from the Two-Component GW Method

(2015) Michael Kühn et al.   Journal of Chemical Theory and Computation

Off-Diagonal Self-Energy Terms and Partially Self-Consistency in GW Calculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials

(2015) F. Kaplan et al.   Journal of Chemical Theory and Computation

Large Scale GW Calculations

(2015) Marco Govoni et al.   Journal of Chemical Theory and Computation

0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds

(2015) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

GW100: Benchmarking G0W0 for Molecular Systems

(2015) Michiel J. van Setten et al.   Journal of Chemical Theory and Computation

Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set

(2015) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-bodyG0W0implementations

(2015) Jonathan Laflamme Janssen et al.   PHYSICAL REVIEW B

First Principles Calculations of Charge Transfer Excitations in Polymer-Fullerene Complexes: Influence of Excess Energy

(2014) Dorota Niedzialek et al.   ADVANCED FUNCTIONAL MATERIALS

Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green’s Function Theory Calculations on Peridinin

(2014) Emanuele Coccia et al.   Journal of Chemical Theory and Computation

Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding

(2014) Björn Baumeier et al.   Journal of Chemical Theory and Computation

Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe–Salpeter Approach

(2014) Paul Boulanger et al.   Journal of Chemical Theory and Computation

Electronic Polarization in Organic Crystals: A Comparative Study of Induced Dipoles and Intramolecular Charge Redistribution Schemes

(2014) Gabriele D’Avino et al.   Journal of Chemical Theory and Computation

Effects of self-consistency and plasmon-pole models onGWcalculations for closed-shell molecules

(2014) Johannes Lischner et al.   PHYSICAL REVIEW B

Fully self-consistentGWand quasiparticle self-consistentGWfor molecules

(2014) P. Koval et al.   PHYSICAL REVIEW B

Charge-Transfer Excited States in Aqueous DNA: Insights from Many-Body Green’s Function Theory

(2014) Huabing Yin et al.   PHYSICAL REVIEW LETTERS

Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green’s Function Theory level

(2014) Daniele Varsano et al.   Computational and Theoretical Chemistry

Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide

(2013) C. Faber et al.   JOURNAL OF CHEMICAL PHYSICS

Energy-level alignment in organic dye-sensitized TiO2 from GW calculations

(2013) P. Umari et al.   JOURNAL OF CHEMICAL PHYSICS

Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: Many-body Bethe-Salpeter study

(2013) Ivan Duchemin et al.   PHYSICAL REVIEW B

GWcalculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

(2013) T. Anh Pham et al.   PHYSICAL REVIEW B

Self-consistentGW: All-electron implementation with localized basis functions

(2013) Fabio Caruso et al.   PHYSICAL REVIEW B

Benchmarking the Starting Points of the GW Approximation for Molecules

(2012) Fabien Bruneval et al.   Journal of Chemical Theory and Computation

Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory

(2012) Björn Baumeier et al.   Journal of Chemical Theory and Computation

The GW-Method for Quantum Chemistry Applications: Theory and Implementation

(2012) M. J. van Setten et al.   Journal of Chemical Theory and Computation

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Benchmark ofGWmethods for azabenzenes

(2012) Noa Marom et al.   PHYSICAL REVIEW B

Many-body Green's function study of coumarins for dye-sensitized solar cells

(2012) Carina Faber et al.   PHYSICAL REVIEW B

Unified description of ground and excited states of finite systems: The self-consistentGWapproach

(2012) F. Caruso 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

Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study

(2012) I. Duchemin et al.   PHYSICAL REVIEW LETTERS

Polarizable continuum model

(2012) Benedetta Mennucci   Wiley Interdisciplinary Reviews-Computational Molecular Science

Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

(2011) X. Blase et al.   APPLIED PHYSICS LETTERS

An O(N3) implementation of Hedin's GW approximation for molecules

(2011) D. Foerster et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure of copper phthalocyanine fromG0W0calculations

(2011) Noa Marom et al.   PHYSICAL REVIEW B

Electron-phonon coupling in the C60fullerene within the many-bodyGWapproach

(2011) Carina Faber et al.   PHYSICAL REVIEW B

Photoelectron properties of DNA and RNA bases from many-body perturbation theory

(2011) Xiaofeng Qian et al.   PHYSICAL REVIEW B

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

(2011) X. Blase et al.   PHYSICAL REVIEW B

First-principlesGWcalculations for DNA and RNA nucleobases

(2011) Carina Faber et al.   PHYSICAL REVIEW B

Renormalization of Optical Excitations in Molecules near a Metal Surface

(2011) J. M. Garcia-Lastra et al.   PHYSICAL REVIEW LETTERS

The COSMO and COSMO-RS solvation models

(2011) Andreas Klamt   Wiley Interdisciplinary Reviews-Computational Molecular Science

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic excitations from a perturbativeLDA+GdWapproach

(2010) Michael Rohlfing   PHYSICAL REVIEW B

GW quasiparticle spectra from occupied states only

(2010) P. Umari et al.   PHYSICAL REVIEW B

Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation

(2009) Maurizia Palummo et al.   JOURNAL OF CHEMICAL PHYSICS

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ionization Energies of Aqueous Nucleic Acids: Photoelectron Spectroscopy of Pyrimidine Nucleosides and ab Initio Calculations

(2009) Petr Slavíček et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio determination of the electron affinities of DNA and RNA nucleobases

(2008) Daniel Roca-Sanjuán et al.   JOURNAL OF CHEMICAL PHYSICS

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

(2008) Murilo L. Tiago et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS