244 citations · 2.2k across the 66 of their papers we have counts for
26 papers · 1 filter
All-Electron Relativistic Fully Self-Consistent Study of Heteronuclear Actinide-Containing Diatomics
Jacob Adamski, Vibin Abraham, Dominika Zgid
The fully self-consistent (sc) approximation provides a Green's-function approach that is starting-point independent and offers a favorable cost-to-accuracy balance compar…
Dynamically Corrected Bethe-Salpeter Equation Solver for Self-consistent Reference on the Matsubara Frequency Axis
Ming Wen, Gaurav Harsha, Dominika Zgid
We present a Bethe-Salpeter equation (BSE) solver based on a self-consistent reference evaluated on the Matsubara frequency axis, referred to as BSE@sc. The self-consisten…
Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions
Pavel Pokhilko, Chia-Nan Yeh, Miguel A. Morales +1
We apply tensor hypercontraction (THC) to reduce the computational scaling of expensive fully self-consistent Green's function methods. We present an efficient MPI-parallel algorit…
Challenges with relativistic GW calculations in solids and molecules
Gaurav Harsha, Vibin Abraham, Dominika Zgid
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic eff…
Relativistic fully self-consistent for molecules: Total energies and ionization potentials
Vibin Abraham, Gaurav Harsha, Dominika Zgid
The fully self-consistent (sc) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any…
Comparing self-consistent GW and vertex corrected G0W0 (G0W0Γ) accuracy for molecular ionization potentials
Ming Wen, Vibin Abraham, Gaurav Harsha +3
We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0Γ). These approaches are tested on benchmark data sets coveri…
Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory
Avijit Shee, Chia-Nan Yeh, Bo Peng +2
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an…
Iterative subspace algorithms for finite-temperature solution of Dyson equation
Pavel Pokhilko, Chia-Nan Yeh, Dominika Zgid
One-particle Green's functions obtained from the self-consistent solution of the Dyson equation can be employed in evaluation of spectroscopic and thermodynamic properties for both…
Exploring Coupled Cluster Green's function as a method for treating system and environment in Green's function embedding methods
Avijit Shee, Chia-Nan Yeh, Dominika Zgid
Within the self-energy embedding theory (SEET) framework, we study coupled cluster Green's function (GFCC) method in two different contexts: as a method to treat either the system…
Material specific optimization of Gaussian basis sets against plane wave data
Yanbing Zhou, Emanuel Gull, Dominika Zgid
Since in periodic systems, a given element may be present in different spatial arrangements displaying vastly different physical and chemical properties, an elemental basis set tha…
Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices
Pavel Pokhilko, Dominika Zgid
Due to non-linear structure, iterative Green's function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function metho…
Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green's function methods: theory and application to GW and GF2
Pavel Pokhilko, Sergei Iskakov, Chia-Nan Yeh +1
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 an…
Error propagation in the fully self-consistent stochastic second-order Green's function method
Blair Winograd, Emanuel Gull, Dominika Zgid
We present an implementation of a fully self-consistent finite temperature second order Green's function perturbation theory (GF2) within the diagrammatic Monte Carlo framework. In…
Self-energy embedding theory (SEET) for periodic systems
Alexander A. Rusakov, Sergei Iskakov, Lan Nguyen Tran +1
We present an implementation of the self-energy embedding theory (SEET) for periodic systems and provide a fully self-consistent embedding solution for a simple realistic periodic…
Spin-unrestricted self-energy embedding theory
Tran Nguyen Lan, Sergei Iskakov, Dominika Zgid
We present a new theoretical approach, unrestricted self-energy embedding theory (USEET) that is a Green's function embedding theory used to study problems in which an open, embedd…
Combining Density Functional Theory and Green's Function Theory: Range-Separated, Non-local, Dynamic, and Orbital-Dependent Hybrid Functional
Alexei A. Kananenka, Dominika Zgid
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into sh…
Stochastic self-consistent second-order Green's function method for correlation energies of large electronic systems
Daniel Neuhauser, Roi Baer, Dominika Zgid
The second-order Matsubara Green's function method (GF2) is a robust temperature dependent quantum chemistry approach, extending beyond the random-phase approximation. However, til…
Generalized self-energy embedding theory
Tran Nguyen Lan, Dominika Zgid
Ab initio quantum chemistry calculations for systems with large active spaces are notoriously difficult and cannot be successfully tackled by standard methods. In this letter, we g…
Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy
Tran Nguyen Lan, Alexei A. Kananenka, Dominika Zgid
We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping…
Exploring connections between statistical mechanics and Green's functions for realistic systems. Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green's function
Alicia Rae Welden, Alexander A. Rusakov, Dominika Zgid
Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it re…
Stochastic self-consistent Green's function second-order perturbation theory (sGF2)
Daniel Neuhauser, Roi Baer, Dominika Zgid
The second-order Green's function method (GF2) was shown recently to be an accurate self-consistent approach for electronic structure of correlated systems since the self-energy ac…
Efficient temperature-dependent Green's function methods for realistic systems: using cubic spline interpolation to approximate Matsubara Green's functions
Alexei A. Kananenka, Alicia Rae Welden, Tran Nguyen Lan +2
The popular, stable, robust and computationally inexpensive cubic spline interpolation algorithm is adopted and used for finite temperature Green's function calculations of realist…
Second-order Green's function perturbation theory for periodic systems
Alexander A. Rusakov, Dominika Zgid
Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's func…
Towards ab initio self-energy embedding theory in quantum chemistry
Tran Nguyen Lan, Alexei A. Kananenka, Dominika Zgid
The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation…