Related papers: Fully Algebraic and Self-consistent Effective Dyna…

Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…

We introduce a nested optimization procedure using semi-definite relaxation for the fitting step in Hamiltonian-based cluster dynamical mean-field theory (DMFT) methodologies. We show that the proposed method is more efficient and flexible…

We construct an effective Quantum Field Theory for the wrapping effects in 1+1 dimensional models of factorised scattering. The recently developed graph-theoretical approach to TBA gives the perturbative desctiption of this QFT. For the…

Variational quantum algorithms, optimized using gradient-based methods, often exhibit sub-optimal convergence performance due to their dependence on Euclidean geometry. Quantum natural gradient descent (QNGD) is a more efficient method that…

Quantum embedding theories are powerful tools for approximately solving large-scale strongly correlated quantum many-body problems. The main idea of quantum embedding is to glue together a highly accurate quantum theory at the local scale…

We demonstrate an algebraic construction of frequency-dependent bath orbitals which can be used in a robust and rigorously self-consistent DMFT-like embedding method, here called $\omega-$DMFT, suitable for use with Hamiltonian-based…

We establish a way to handle main collective fluctuations in correlated quantum systems based on a Fluctuation Local Field concept. This technique goes beyond standard mean-field approaches, such as Hartree-Fock and dynamical mean-field…

Strongly correlated transition-metal perovskite oxides pose a fundamental challenge for electronic-structure theory and for large-scale, data-driven materials discovery. While DFT+DMFT provides a quantitatively accurate description of such…

The equivalence in one-electron quantum bath between the practical implementation of density matrix embedding theory (DMET) and the more recent Householder-transformed density matrix functional embedding theory has been shown previously in…

We present a fully charge self-consistent implementation of dynamical mean field theory (DMFT) combined with density functional theory (DFT) for electronic structure calculations of materials with strong electronic correlations. The…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong…

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

We propose a method for estimating smooth real-frequency self-energy in the dynamical mean-field theory with the finite-temperature exact diagonalization (DMFT-ED). One of the benefits of DMFT-ED calculations is that one can obtain…

A tremendous amount of recent attention has focused on characterizing the dynamical properties of periodically driven many-body systems. Here, we use a novel numerical tool termed `density matrix truncation' (DMT) to investigate the…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

We present a unitary framework for dissipative quantum dynamics that can be efficiently applied to large-scale Fermi systems. The method introduces local Hermitian operators that emulate frictional forces while strictly preserving the…

Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory…