相关论文: Measuring Multi-Configurational Character by Orbit…

Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…

The question of whether entanglement between photons is equivalent to entanglement between their characteristic field modes, specifically, the single-particle wavefunctions that are composed and superposed to describe particles in such…

Recent advances in analog and digital quantum-simulation platforms have enabled exploration of the spectrum of entanglement Hamiltonians via variational algorithms. In this work we analyze the convergence properties of the variationally…

The role of entanglement in determining the non-classicality of a given interaction has gained significant traction over the last few years. In particular, as the basis for new experimental proposals to test the quantum nature of the…

The direct variational determination of the two-electron reduced-density matrix (2-RDM) is usually carried out under the assumption that the 2-RDM is a real-valued quantity. However, in systems that possess orbital angular momentum…

We demonstrate that nontrivial multiband topological invariants of electronic wavefunctions can be revealed through orbital magnetization responses to external magnetic fields. We find that decomposing orbital magnetization into energetic…

Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…

Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…

Entanglement is one of the most fascinating concepts of modern physics. In striking contrast to its abstract, mathematical foundation, its practical side is, however, remarkably underdeveloped. Even for systems of just two orbitals or sites…

We show how to estimate a broad class of multipartite entanglement measures from Bell basis measurement data. In addition to lowering the experimental requirements relative to previously known methods of estimating these measures, our…

Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, require to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold.…

The operation of instruments and detectors in laboratory or beamline environments presents a complex challenge, requiring stable operation of multiple concurrent devices, often controlled by separate hardware and software solutions. These…

The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…

The experimental detection of multipartite entanglement usually requires a number of appropriately chosen local quantum measurements which are aligned with respect to a previously shared common reference frame. The latter, however, can be a…

We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion systems. The conditional decomposition of the many-body…

We formulate a general family of entanglement criteria for multipartite systems. Fisher information criteria compare the sensitivity to unitary rotations with the variances of suitable local observables. Generalized squeezing-type criteria…

While commonly used entanglement criteria for continuous variable systems are based on quadrature measurements, here we study entanglement detection from measurements of the Wigner function. These are routinely performed in platforms such…

We present and motivate an efficient way to include orbital dependent many--body correlations in trial wave function of real--space Quantum Monte Carlo methods for use in electronic structure calculations. We apply our new…

Detecting entanglement in many-body quantum systems is crucial but challenging, typically requiring multiple measurements. Here, we establish the class of states where measuring connected correlations in just $\textit{one}$ basis is…

We derive a general framework to identify genuinely multipartite entangled mixed quantum states in arbitrary-dimensional systems and show in exemplary cases that the constructed criteria are stronger than those previously known. Our…