116 citations · 174 across the 14 of their papers we have counts for
15 papers
Bogoliubov self-consistent and second-order Green's function methods for attractive fermionic interactions
Mauricio Rodr{í}guez-Mayorga, Johannes Tölle, Pierre-François Loos
Describing fermionic systems with attractive interactions, such as superconductors and atomic nuclei, beyond the mean-field level remains a central challenge. In this work, we inve…
Benchmarking Least-Squares Tensor Hypercontraction Techniques for Molecular Systems
Niklas Paulicks, Johannes Tölle
Finding a low-rank approximation for the two-electron integral (ERI) tensor is a crucial step towards reducing the computational cost of many-body electronic structure methods. In…
An Algebraic-Diagrammatic Construction for Vertex Corrections to the Self-Energy
Antoine Marie, Johannes Tölle, Pierre-François Loos
The approximation -- the second-order self-energy beyond -- is known to violate some fundamental analytic properties of the self-energy. In particular, its lack of posi…
From Full Dynamic to Pure Static: A Family of -Based Approximations
Pierre-François Loos, Johannes Tölle
We introduce a systematic hierarchy of one-body Green's function methods derived from the approximation, constructed by progressively reducing the dynamical content of the sel…
Connection between and Extended Coupled Cluster
Johannes Tölle, Marios-Petros Kitsaras, Andreas Irmler +2
Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlati…
Renormalization group approach to second-order Green's function theory
Joshua Krieger, Johannes Tölle
In this work, we introduce a new approach for constructing a renormalized and regularized Fock matrix for self-consistent field calculations. The scheme relies on second-order pert…
Analytic gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment
Marios-Petros Kitsaras, Johannes Tölle, Pierre-François Loos
The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be acc…
Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
Johannes Tölle, Marios-Petros Kitsaras, Pierre-François Loos
The Bethe-Salpeter equation (BSE) formalism, combined with the approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method f…
Quantum Many-Body Linear Algebra, Hamiltonian Moments, and a Coupled Cluster Inspired Framework
Yuhang Ai, Huanchen Zhai, Johannes Tölle +1
We propose a general strategy to develop quantum many-body approximations of primitives in linear algebra algorithms. As a practical example, we introduce a coupled-cluster inspire…
Fully analytic GW nuclear gradients
Johannes Tölle
In this letter, we present the first fully analytic derivation and implementation of nuclear gradients for the GW method. For this, we leverage the recently established con…
Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory
Sabine Käfer, Niklas Niemeyer, Johannes Tölle +1
We present an implementation of Triplet Excitation-Energy Transfer (TEET) couplings based on subsystem-based Time-Dependent Density-Functional Theory (sTDDFT). TEET couplings are s…
AB-GW: A practical GW method without frequency integration based on an auxiliary boson expansion
Johannes Tölle, Garnet Kin-Lic Chan
Common GW implementations rely on numerical or analytical frequency integration to determine the GW self-energy, which results in a variety of practical complicatio…
Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
Huanchen Zhai, Henrik R. Larsson, Seunghoon Lee +10
Block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, tim…
Accelerating Analytic-Continuation GW Calculations with a Laplace Transformation and Natural Auxiliary Functions
Johannes Tölle, Niklas Niemeyer, Johannes Neugebauer
We present a simple and accurate GW implementation based on a combination of a Laplace transformation (LT) and other acceleration techniques used in post-SCF quantum chemistry, nam…
Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism
Johannes Tölle, Garnet Kin-Lic Chan
We describe the relationship between the GW approximation and various equation-of-motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the GW…