Related papers: RTGW2020: A powerful implementation of DFT + Gutzw…
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…
A variational method for studying the ground state of strongly interacting quantum many-body bosonic systems is presented. Our approach constructs a class of extensive variational non-Gaussian wavefunctions which extend Gaussian states by…
We formulate a multi-band generalisation of the time-dependent Gutzwiller theory. This approach allows for the calculation of general two-particle response functions, which are crucial for an understanding of various experiments in…
A systematic study has been made on the metal-insulator (MI) transition of the doubly degenerate Hubbard model (DHM) in the paramagnetic ground state, by using the slave-boson mean-field theory which is equivalent to the Gutzwiller…
We propose a novel variational ansatz for the ground-state preparation of the $\mathbb{Z}_2$ lattice gauge theory (LGT) in quantum simulators. It combines dissipative and unitary operations in a completely deterministic scheme with a…
We generalize the Gutzwiller approximation scheme to the calculation of nontrivial matrix elements between the ground state and excited states. In our scheme, the normalization of the Gutzwiller wave function relative to a partially…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
The realistic description of correlated electron systems has taken an important step forward a few years ago as the combination of density functional methods and the dynamical mean-field theory was conceived. This framework allows access to…
Layered organic superconductors are on the verge of the Mott insulator. We use Gutzwiller variational method to study a Hubbard model including a spin exchange coupling term. The ground state is found to be a Gossamer superconductor at…
Recent refinements of analytical and numerical methods have improved our understanding of the ground-state phase diagram of the two-dimensional (2D) Hubbard model. Here we focus on variational approaches, but comparisons with both Quantum…
A new efficient numerical algorithm for interacting fermion systems is proposed and examined in detail. The ground state is expressed approximately by a linear combination of numerically chosen basis states in a truncated Hilbert space. Two…
We propose a systematic approach to the systems of correlated electrons, the so-called $\mathbf{k}$-DE-GWF method, based on reciprocal-space ($\mathbf{k}$-resolved) diagrammatic expansion of the variational Gutzwiller-type wave function for…
A novel effective Hamiltonian in the subspace of singly occupied states is obtained by applying the Gutzwiller projection approach to a generalized Hubbard model with the interactions between two nearest- neighbor sites. This model provides…
The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
We introduce a general framework for large-scale model-based derivative-free optimization based on iterative minimization within random subspaces. We present a probabilistic worst-case complexity analysis for our method, where in particular…
Within a Lagrangian formalism we derive the time-dependent Gutzwiller approximation for general multi-band Hubbard models. Our approach explicitly incorporates the coupling between time-dependent variational parameters and a time-dependent…
Rapid progress in noisy intermediate-scale quantum (NISQ) computing technology has led to the development of novel resource-efficient hybrid quantum-classical algorithms, such as the variational quantum eigensolver (VQE), that can address…
We propose and work out a reduced density matrix functional theory (RDMFT) for calculating energies of eigenstates of interacting many-electron systems beyond the ground state. Various obstacles which historically have doomed such an…