Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory
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December 2017 |
Tracking Excited States in Wave Function Optimization Using Density Matrices and Variational Principles
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August 2019 |
Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies
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January 2010 |
Adiabatic time-dependent density functional methods for excited state properties
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October 2002 |
Basis Set Exchange: A Community Database for Computational Sciences
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March 2007 |
Versatile Object-Oriented Toolkit for Coarse-Graining Applications
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November 2009 |
Quasi-Particle Self-Consistent GW for Molecules
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May 2016 |
Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding
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July 2014 |
Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set
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June 2015 |
Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
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April 1990 |
Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory
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January 2018 |
Recent developments in libxc — A comprehensive library of functionals for density functional theory
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January 2018 |
Curing basis set overcompleteness with pivoted Cholesky decompositions
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December 2019 |
Intermolecular Singlet and Triplet Exciton Transfer Integrals from Many-Body Green’s Functions Theory
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March 2017 |
Computing interior eigenvalues of large matrices
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August 1991 |
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
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February 2002 |
Diketopyrrolopyrrole: A versatile building block for organic photovoltaic materials
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March 2013 |
Canonical sampling through velocity rescaling
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January 2007 |
Small molecular weight organic thin-film photodetectors and solar cells
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April 2003 |
Organic electroluminescent diodes
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September 1987 |
Efficient photodiodes from interpenetrating polymer networks
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August 1995 |
AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids
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February 2018 |
Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met
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May 2017 |
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
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March 2004 |
Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices
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January 2001 |
Dichotomous Role of Exciting the Donor or the Acceptor on Charge Generation in Organic Solar Cells
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August 2016 |
PACKMOL: A package for building initial configurations for molecular dynamics simulations
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October 2009 |
Core-Level Binding Energies from GW : An Efficient Full-Frequency Approach within a Localized Basis
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August 2018 |
Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory
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February 2012 |
Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP
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November 2018 |
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
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July 2019 |
Excited states of molecules from Green's function perturbation techniques
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January 2000 |
Spin Selectivity in Electron Transmission Through Self-Assembled Monolayers of Double-Stranded DNA
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February 2011 |
Multiscale simulations of singlet and triplet exciton dynamics in energetically disordered molecular systems based on many-body Green's functions theory
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March 2020 |
Benchmark of Bethe-Salpeter for Triplet Excited-States
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February 2017 |
Molecular polarizabilities calculated with a modified dipole interaction
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August 1981 |
cp2k: atomistic simulations of condensed matter systems
- Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
https://doi.org/10.1002/wcms.1159
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June 2013 |
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
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December 2005 |
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) †
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December 2008 |
Exoelectrogenic bacteria that power microbial fuel cells
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March 2009 |
Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids
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June 2016 |
The GW -Method for Quantum Chemistry Applications: Theory and Implementation
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December 2012 |
The ORCA program system: The ORCA program system
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June 2011 |
Ab initio energy-adjusted pseudopotentials for elements of groups 13–17
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December 1993 |
Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green’s Function Theory level
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July 2014 |
Energy-Gap Law for Photocurrent Generation in Fullerene-Based Organic Solar Cells: The Case of Low-Donor-Content Blends
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January 2019 |
Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
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February 2009 |
molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters
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November 2016 |
An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B2 molecule
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July 2001 |
Koopmans Meets Bethe–Salpeter: Excitonic Optical Spectra without GW
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April 2019 |
Quasiparticle Calculations in Solids
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book
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January 2000 |
Second‐order perturbation theory with a complete active space self‐consistent field reference function
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January 1992 |
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
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January 1980 |
Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe–Salpeter Approach
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February 2014 |
Time-Dependent Density Functional Response Theory for Molecules
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book
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November 1995 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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September 2010 |
Efficient recursive computation of molecular integrals over Cartesian Gaussian functions
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April 1986 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
Quantitative predictions of photoelectron spectra in amorphous molecular solids from multiscale quasiparticle embedding
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January 2020 |
Theoretical description of protein field effects on electronic excitations of biological chromophores
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November 2016 |
Molecular Optimization Enables over 13% Efficiency in Organic Solar Cells
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May 2017 |
GW 100: Benchmarking G 0 W 0 for Molecular Systems
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November 2015 |
CC3 triplet excitation energies using an explicit spin coupled excitation space
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August 2001 |
Molecular and Atomic Polarizabilities: Thole's Model Revisited
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April 1998 |
Distributed Multipole Analysis: Stability for Large Basis Sets
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September 2005 |
Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory
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July 2012 |
Efficient scheme for GW quasiparticle band-structure calculations with applications to bulk Si and to the Si(001)-(2×1) surface
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July 1995 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Failure of density-functional theory and time-dependent density-functional theory for large extended π systems
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September 2002 |
Diketopyrrolopyrrole Polymers for Organic Solar Cells
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December 2015 |
Second-order perturbation theory with a CASSCF reference function
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July 1990 |
Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors
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journal
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August 2011 |
The Theory of Intermolecular Forces
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book
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January 2013 |
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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journal
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May 2017 |
Multi-electron integrals: Multi-electron integrals
- Reine, Simen; Helgaker, Trygve; Lindh, Roland
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
https://doi.org/10.1002/wcms.78
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July 2011 |
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
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journal
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January 1975 |
Templates for the Solution of Algebraic Eigenvalue Problems
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book
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January 2000 |