Related papers: Fully Algebraic and Self-consistent Effective Dyna…
We present a time-domain iteration scheme for solving the Dynamical Mean-Field Theory (DMFT) self-consistent equations using retarded Green's functions in real time. Unlike conventional DMFT approaches that operate in imaginary time or…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
We develop the extended dynamical mean field theory (E-DMFT) with a view towards realistic applications. {\bf 1)} We introduce an intuitive derivation of the E-DMFT formalism. By identifying the Hartree contributions before the E-DMFT…
We build an effective field theory (EFT) for quasicrystals -- aperiodic incommensurate lattice structures -- at finite temperature, entirely based on symmetry arguments and a well-define action principle. By means of Schwinger-Keldysh…
The energy density functional (EDF) method is currently the only microscopic theoretical approach able to tackle the entire nuclear chart. Nevertheless, it suffers from limitations resulting from its empirical character and deteriorating…
We explore the combination of the extended dynamical mean field theory (EDMFT) with the GW approximation (GWA); the former sums the local contributions to the self-energies to infinite order in closed form and the latter handles the…
Noise is often regarded as a limitation of quantum computers. In this work, we show that in the dynamical mean field theory (DMFT) approach to strongly-correlated systems, it can actually be harnessed to our advantage. Indeed, DMFT maps a…
Ground state energy estimation in physical, chemical, and materials sciences is one of the most promising applications of quantum computing. In this work, we introduce a new hybrid approach that finds the eigenenergies by collecting…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
Isolated quantum many-body systems which thermalize under their own dynamics are expected to act as their own thermal baths, thereby bringing their local subsystems to thermal equilibrium. Here we show that the infinite-dimensional limit of…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
Embedded random matrix ensembles are generic models for describing statistical properties of finite isolated interacting quantum many-particle systems. For the simplest spinless systems, with say $m$ particles in $N$ single particle states…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Since the first investigation of the Hubbard model in the limit of infinite dimensions by Metzner and Vollhardt, dynamical mean-field theory (DMFT) has become a very powerful tool for the investigation of lattice models of correlated…
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…