Related papers: Derivation of the Ghost Gutzwiller Approximation f…
Dynamical and variational frameworks have long been viewed as distinct paradigms. In particular, in quantum embedding (QE) frameworks, dynamical mean-field theory (DMFT) captures nonperturbative dynamical correlations through a…
Simulations of quantum matter rely mainly on Kohn-Sham density functional theory (DFT), which often fails for strongly correlated systems. Quantum embedding (QE) theories address this limitation by mapping the system onto an auxiliary…
Quantum embedding (QE) methods such as the Ghost Gutzwiller Approximation (gGA) offer a powerful approach to simulating strongly-correlated systems, but come with the computational bottleneck of computing the ground state of an auxiliary…
We introduce the time-dependent ghost Gutzwiller approximation (td-gGA), a non-equilibrium extension of the ghost Gutzwiller approximation (gGA), a powerful variational approach which systematically improves on the standard Gutzwiller…
We present benchmark calculations of the Anderson lattice model based on the recently-developed "ghost Gutzwiller approximation". Our analysis shows that, in some parameters regimes, the predictions of the standard Gutzwiller approximation…
Strong/static electronic correlation mediates the emergence of remarkable phases of matter, and underlies the exceptional reactivity properties in transition metal-based catalysts. Modeling strongly correlated molecules and solids calls for…
Understanding the interplay between electronic correlations and band topology remains a central challenge in condensed matter physics, primarily hindered by a language mismatch problem. While band topology is naturally formulated within a…
The theoretical description of strongly correlated materials relies on the ability to simultaneously capture, on equal footing, the different competing energy scales. Unfortunately, existing approaches are either typically extremely…
Quantum embedding methods enable the study of large, strongly correlated quantum systems by (usually self-consistent) decomposition into computationally manageable subproblems, in the spirit of divide-and-conquer methods. Among these,…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
Ensemble density-functional theory (eDFT) suffers from the so-called "ghost interaction" error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost interaction correction (GIC) scheme in the…
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…
The study of strongly correlated electron systems remains a fundamental challenge in condensed matter physics, particularly in two-dimensional (2D) systems hosting various exotic phases of matter including quantum spin liquids,…
The Gutzwiller approximation (GA) for Gutzwiller-projected grand canonical wave functions with fugacity factors is investigated in detail. Our systems in general contain inhomogeneity and local magnetic moments. In deriving renormalization…
Higher derivative quantum corrections are essential components of scalar tensor effective field theories (EFTs), yet they typically reintroduce the Ostrogradsky ghost instability that the classical theory was designed to evade. This paper…
We introduce Extended Density Matrix Embedding Theory (EDMET), a static quantum embedding theory explicitly self-consistent with respect to local two-body physics. This overcomes the biggest practical and conceptual limitation of more…
We apply two ab initio many-body methods based on Gutzwiller wave functions, i.e., correlation matrix renormalization theory (CMRT) and Gutzwiller conjugate gradient minimization (GCGM), to the study of crystalline phases of atomic…
Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In…
In recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (DMET) has been reformulated through the use of the…