Measuring electron correlation: the impact of symmetry and orbital transformations
In this perspective, the various measures of electron correlation used in wave function
theory, density functional theory and quantum information theory are briefly reviewed. We …
theory, density functional theory and quantum information theory are briefly reviewed. We …
Fully self-consistent finite-temperature in Gaussian Bloch orbitals for solids
We present algorithmic and implementation details for the fully self-consistent finite-
temperature GW method in Gaussian Bloch orbitals for solids. Our implementation is based …
temperature GW method in Gaussian Bloch orbitals for solids. Our implementation is based …
Connections and performances of Green's function methods for charged and neutral excitations
In recent years, Green's function methods have garnered considerable interest due to their
ability to target both charged and neutral excitations. Among them, the well-established GW …
ability to target both charged and neutral excitations. Among them, the well-established GW …
Can GW handle multireference systems?
Due to the infinite summation of bubble diagrams, the GW approximation of Green's function
perturbation theory has proven particularly effective in the weak correlation regime, where …
perturbation theory has proven particularly effective in the weak correlation regime, where …
Relativistic Fully Self-Consistent GW for Molecules: Total Energies and Ionization Potentials
The fully self-consistent GW (sc GW) method with an iterative solution of the Dyson equation
provides a consistent approach for describing the ground and excited states without any …
provides a consistent approach for describing the ground and excited states without any …
[HTML][HTML] Iterative subspace algorithms for finite-temperature solution of Dyson equation
One-particle Green's functions obtained from the self-consistent solution of the Dyson
equation can be employed in the evaluation of spectroscopic and thermodynamic properties …
equation can be employed in the evaluation of spectroscopic and thermodynamic properties …
Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids
The accurate ab-initio simulation of molecules and periodic solids with diagrammatic
perturbation theory is an important task in quantum chemistry, condensed matter physics …
perturbation theory is an important task in quantum chemistry, condensed matter physics …
Reference Energies for Valence Ionizations and Satellite Transitions
Upon ionization of an atom or a molecule, another electron (or more) can be simultaneously
excited. These concurrently generated states are called “satellites”(or shakeup transitions) …
excited. These concurrently generated states are called “satellites”(or shakeup transitions) …
[HTML][HTML] Unphysical discontinuities, intruder states and regularization in GW methods
By recasting the non-linear frequency-dependent GW quasiparticle equation into a linear
eigenvalue problem, we explain the appearance of multiple solutions and unphysical …
eigenvalue problem, we explain the appearance of multiple solutions and unphysical …
[HTML][HTML] Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green's function methods: Theory and application to GW and GF2
One-particle Green's function methods can model molecular and solid spectra at zero or non-
zero temperatures. One-particle Green's functions directly provide electronic energies and …
zero temperatures. One-particle Green's functions directly provide electronic energies and …