Related papers: Quantum embedding for molecules using auxiliary pa…
We investigate the stability of few-electron quantum phases in vertically coupled quantum dots under a magnetic field of arbitrary strength and direction. The orbital and spin stability diagrams of realistic devices containing up to five…
The combination of different quantum systems may allow the exploration of the distinctive features of each system for the investigation of fundamental phenomena as well as for quantum technologies. In this work we consider a setup…
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…
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Quantum entanglement measures of many-body states have been increasingly useful to characterize phases of matter. Here we explore a surprising connection between mixed state entanglement and 't Hooft anomaly. More specifically, we consider…
Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
We review the recently proposed extension of the Gutzwiller approximation, M. Schiro' and M. Fabrizio, Phys. Rev. Lett. 105, 076401 (2010), designed to describe the out-of-equilibrium time-evolution of a Gutzwiller-type variational wave…
First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT…
The performance of the variational quantum eigensolver depends critically on the choice of ansatz. In this work, we experimentally evaluate the emergent-coupling-based ansatz (ECBA), a physically motivated variational ansatz for disordered…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
Continuous-variable Gaussian entanglement is an attractive notion, both as a fundamental concept in quantum information theory, based on the well-established Gaussian formalism for phase-space variables, and as a practical resource in…
We present a cluster Gutzwiller mean-field study for ground states and time-evolution dynamics in the Bose-Hubbard ladder (BHL), which can be realized by loading Bose atoms in double-well optical lattices. In our cluster mean-field…
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an accurate method, called an impurity solver, capable of…
A new wavefunction which improves the Gutzwiller-type local ansatz method has been proposed to describe the correlated electron system. The ground-state energy, double occupation number, momentum distribution function, and quasiparticle…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
The relation between genuine multipartite entanglement in the pure state of a collection of N qubits and the nonclassical correlations in its two-qubit subsystems is studied. Quantum discord is used as the quantifier of nonclassical…