Molecular ionization energies from GW and Hartree–Fock theory: Polarizability, screening, and self-energy vertex corrections
CH Patterson - Journal of Chemical Theory and Computation, 2024 - ACS Publications
Accurate prediction of electron removal and addition energies is essential for reproducing
neutral excitation spectra in molecules using Bethe–Salpeter equation methods. A Hartree …
neutral excitation spectra in molecules using Bethe–Salpeter equation methods. A Hartree …
Low-Scaling Algorithms for GW and Constrained Random Phase Approximation Using Symmetry-Adapted Interpolative Separable Density Fitting
CN Yeh, MA Morales - Journal of Chemical Theory and …, 2024 - ACS Publications
We present low-scaling algorithms for GW and constrained random phase approximation
based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that …
based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that …
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 …
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) …
Why Does the GW Approximation Give Accurate Quasiparticle Energies? The Cancellation of Vertex Corrections Quantified
A Förster, F Bruneval - The Journal of Physical Chemistry Letters, 2024 - ACS Publications
Hedin's GW approximation to the electronic self-energy has been impressively successful in
calculating quasiparticle energies, such as ionization potentials, electron affinities, or …
calculating quasiparticle energies, such as ionization potentials, electron affinities, or …
GW with hybrid functionals for large molecular systems
T Allen, M Nguyen, D Neuhauser - arXiv preprint arXiv:2405.12306, 2024 - arxiv.org
A low-cost approach for stochastically sampling static exchange during TDHF-type
propagation is presented. This enables the use of an excellent hybrid DFT starting point for …
propagation is presented. This enables the use of an excellent hybrid DFT starting point for …
Going Beyond the GW Approximation Using the Time-Dependent Hartree–Fock Vertex
The time-dependent Hartree–Fock (TDHF) vertex of many-body perturbation theory (MBPT)
makes it possible to extend TDHF theory to charged excitations. Here we assess its …
makes it possible to extend TDHF theory to charged excitations. Here we assess its …
Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
We present a comparison of various approximations to self-consistency in the GW method,
including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and …
including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and …
Cationic Micelles in Deep Eutectic Solvents: Effects of Solvent Composition
Deep eutectic solvents (DES) are mixtures of hydrogen bond donors and acceptors that form
strongly hydrogen-bonded room temperature liquids. Changing the H-bonding components …
strongly hydrogen-bonded room temperature liquids. Changing the H-bonding components …