Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations

Relativistic time-dependent density functional theories

(2018) Wenjian Liu et al.   CHEMICAL SOCIETY REVIEWS

Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory

(2018) Yannick J. Franzke et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism

(2018) Xin Gui et al.   Journal of Chemical Theory and Computation

GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code

(2018) Marco Govoni et al.   Journal of Chemical Theory and Computation

Communication: A hybrid Bethe–Salpeter/time-dependent density-functional-theory approach for excitation energies

(2018) Christof Holzer et al.   JOURNAL OF CHEMICAL PHYSICS

Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis

(2018) Dorothea Golze et al.   Journal of Chemical Theory and Computation

Mercaptoaryl-Oxazoline Complexes of Palladium and Their High Activities as Catalysts for Suzuki-Miyaura Coupling Reactions in Water

(2017) Christof Holzer et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

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

(2017) Tonatiuh Rangel et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark of Bethe-Salpeter for Triplet Excited-States

(2017) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations

(2017) Franco Egidi et al.   Journal of Chemical Theory and Computation

Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

(2017) Xing Gao et al.   Journal of Chemical Theory and Computation

Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD

(2017) Denis Jacquemin et al.   Journal of Physical Chemistry Letters

Assessment of the Accuracy of the Bethe–Salpeter (BSE/GW) Oscillator Strengths

(2016) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes

(2016) Jan Wilhelm et al.   Journal of Chemical Theory and Computation

Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids

(2016) Peter Scherpelz et al.   Journal of Chemical Theory and Computation

Implementation of the Bethe−Salpeter equation in the TURBOMOLE program

(2016) Katharina Krause et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Growth patterns and structural motifs of cadmium clusters with up to 60 atoms: disordered or not?

(2016) Stephan Kohaut et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation

(2015) Michael Kühn et al.   JOURNAL OF CHEMICAL PHYSICS

Description of spin–orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory

(2015) Katharina Krause et al.   JOURNAL OF CHEMICAL PHYSICS

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

One-Electron Energies from the Two-Component GW Method

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

Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

(2015) Michal Repisky 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

Electronic phase transitions of bismuth under strain from relativistic self-consistentGWcalculations

(2015) Irene Aguilera et al.   PHYSICAL REVIEW B

Quasiparticle spectrum and plasmonic excitations in the topological insulatorSb2Te3

(2015) I. A. Nechaev et al.   PHYSICAL REVIEW B

Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation

(2014) Felipe Franco de Carvalho et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation Energies from the Two-Component Random Phase Approximation

(2014) Michael Kühn   Journal of Chemical Theory and Computation

Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules

(2014) Sabine Körbel et al.   Journal of Chemical Theory and Computation

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

GWquasiparticle calculations with spin-orbit coupling for the light actinides

(2014) Towfiq Ahmed et al.   PHYSICAL REVIEW B

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

(2013) Daoling Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE

(2013) Michael Kühn et al.   Journal of Chemical Theory and Computation

Combining spin-adapted open-shell TD-DFT with spin–orbit coupling

(2013) Zhendong Li et al.   MOLECULAR PHYSICS

Quasiparticle band gap in the topological insulator Bi2Te3

(2013) I. A. Nechaev et al.   PHYSICAL REVIEW B

Spin-orbit coupling in quasiparticle studies of topological insulators

(2013) Irene Aguilera et al.   PHYSICAL REVIEW B

GWstudy of topological insulators Bi2Se3, Bi2Te3, and Sb2Te3: Beyond the perturbative one-shot approach

(2013) Irene Aguilera et al.   PHYSICAL REVIEW B

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies

(2012) Fabien Bruneval   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the Starting Points of the GW Approximation for Molecules

(2012) Fabien Bruneval 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

Spin–Orbit Treatment of UV–vis Absorption Spectra and Photophysics of Rhenium(I) Carbonyl–Bipyridine Complexes: MS-CASPT2 and TD-DFT Analysis

(2012) Radka Heydová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Electronic structure of Pu and Am metals by self-consistent relativisticGWmethod

(2012) Andrey Kutepov 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

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

Exact decoupling of the relativistic Fock operator

(2012) Daoling Peng et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

All-Electron Scalar Relativistic Basis Sets for the Actinides

(2011) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

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

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

All-electronGWmethods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules

(2011) San-Huang Ke   PHYSICAL REVIEW B

GWcalculations including spin-orbit coupling: Application to Hg chalcogenides

(2011) R. Sakuma et al.   PHYSICAL REVIEW B

Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials

(2010) Florian Weigend et al.   JOURNAL OF CHEMICAL PHYSICS

Ideas of relativistic quantum chemistry

(2010) Wenjian Liu   MOLECULAR PHYSICS

GW quasiparticle spectra from occupied states only

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

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

(2009) Radovan Bast et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt

(2009) Detlev Figgen et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Hedin equations and σGσW approximation for quantum many-body systems with spin-dependent interactions

(2009) Ferdi Aryasetiawan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Ab initiotheory of excitons and optical properties for spin-polarized systems: Application to antiferromagnetic MnO

(2008) C. Rödl et al.   PHYSICAL REVIEW B

Generalized Hedin’s Equations for Quantum Many-Body Systems with Spin-Dependent Interactions

(2008) F. Aryasetiawan et al.   PHYSICAL REVIEW LETTERS