Related papers: Generalized self-energy embedding theory
We consider quantum quenches in the so-called $q$-boson lattice model. We argue that the Generalized Eigenstate Thermalization Hypothesis holds in this model, therefore the Generalized Gibbs Ensemble (GGE) gives a valid description of the…
The combination of the many-body Green's function $GW$ approximation and the Bethe-Salpeter equation (BSE) formalism has shown to be a promising alternative to time-dependent density-functional theory (TD-DFT) for computing vertical…
We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
Symbolic Extension Entropy Theorem (SEET) describes the possibility of a lossless digitalization of a dynamical system by extending it to a subshift. It gives an estimate on the entropy of symbolic extensions (and the necessary number of…
Site-occupation embedding theory (SOET) is an alternative formulation of density-functional theory (DFT) for model Hamiltonians where the fully-interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting…
The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is…
We present a Kernel Ridge Regression (KRR) based supervised learning method combined with Genetic Algorithms (GAs) for the calculation of quasiparticle energies within Many-Body Green's Functions Theory. These energies representing…
A generalized Green's function theory is developed to simulate the inelastic electron tunneling spectroscopy (IETS) of molecular junctions. It has been applied to a realistic molecular junction with an octanedithiolate embedded between two…
In this work we introduce a generalized flavor, in the sense of generalized Kohn-Sham density functional theory (gKS-DFT), of the recently derived local potential functional embedding theory (LPFET) [J. Chem. Theory Comput. 2025, 21, 20,…
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…
Site-occupation embedding theory (SOET) [B. Senjean et al., Phys. Rev. B 97, 235105 (2018)] is an in-principle exact embedding method combining wavefunction theory and density functional theory that gave promising results when applied to…
The thermodynamic Bethe ansatz approach to the study of integrable quantum field theories was introduced in the early 90s. Since then it has been known that the thermodynamic Bethe ansatz equations can be recast in the form of $Y$-systems.…
When one tries to take into account the non-trivial vacuum structure of Quantum Field Theory, the standard functional-integral tools such as generating functionals or transitional amplitudes, are often quite inadequate for such purposes.…
Generalized eigenvalue problems (GEPs) play an important role in the variety of fields including engineering, machine learning and quantum chemistry. Especially, many problems in these fields can be reduced to finding the minimum or maximum…
The Stochastic Series Expansion method (SSE) is a Quantum Monte Carlo (QMC) technique working directly in the imaginary time continuum and thus avoiding "Trotter discretization" errors. Using a non-local "operator-loop update" it allows…
We present a new method for the computation of self-energy corrections in large supercells. It eliminates the explicit summation over unoccupied states, and uses an iterative scheme based on an expansion of the Green's function around a set…
In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important…
Collective light-matter interactions have been used to control chemistry and energy transfer, yet accessible approaches that combine ab initio methodology with large many-body quantum optical systems are missing due to the fast increase in…
We compute the eigenfunctions, energies and Bethe equations for a class of generalized integrable Hubbard models based on gl(n|m)\oplus gl(2) superalgebras. The Bethe equations appear to be similar to the Hubbard model ones, up to a phase…