相关论文: Generalized Pauli constraints in reduced density m…

In this paper a new formulation of quantum dynamics of totally constrained systems is developed, in which physical quantities representing time are included as observables. In this formulation the hamiltonian constraints are imposed on a…

We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Coulomb interactions and fixed nuclei. Away from appropriate collisions, we prove the real analyticity of all the reduced densities and density…

A field-theoretical representation is suggested for the electron global density of states distribution function P(\nu) in extended disordered conductors. This opens a way to study the complete statistics of fluctuations. The approach is…

Classical shadow tomography offers a scalable route to estimating properties of quantum states, but the resulting reduced density matrices (RDMs) often violate constraints that ensure they represent $N$-electron states -- known as…

Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional…

Extracting automatically the complex set of features composing real high-dimensional data is crucial for achieving high performance in machine--learning tasks. Restricted Boltzmann Machines (RBM) are empirically known to be efficient for…

We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…

Motivated by recent quantum gas microscope experiments for fermions in optical lattices, we present proof of principle calculations showing that it is possible to obtain the complete information about the quantum state on a small subsystem…

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties…

In this paper we discuss the properties of the reduced density matrix of quantum many body systems with permutational symmetry and present basic quantification of the entanglement in terms of the von Neumann (VNE), Renyi and Tsallis…

We provide general guidelines for generalizing dynamical reduction models to curved spacetimes and propose a class of generally covariant relativistic versions of the GRW model. We anticipate that the collapse operators of our class of…

Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…

We proposed a formally exact, probabilistic method to assess the validity of the Thomas-Fermi potential for three-dimensional condensed matter systems where electron dynamics is constrained to the Fermi surface. Our method, which relies on…

A density-matrix formalism which includes the effects of three-body ground- state correlations is applied to the standard Lipkin model. The reason to consider the complicated three-body correlations is that the truncation scheme of reduced…

For free fermions at finite density, the Pauli exclusion principle is responsible for the existence of a Fermi surface and the consequent presence of low energy spectral weight over a finite range of momenta. We investigate the extent to…

A mathematical framework for reduced density matrix functional theory (RDMFT) is proposed. The work is inspired by and generalizes the work by E.H.~Lieb [E.H. Lieb, Int. J. Quant. Chem. 24(1983), pp.243--277] on density-functional theory…

Many useful properties of dilute Bose gases at ultra-low temperature are predicted precisely by the (mean-field) product-state Ansatz, in which all particles are in the same quantum state. Yet, in situations where particle-particle…

The generalized constrained search formalism is used to address the issues concerning density-to-potential mapping for excited states in time-independent density-functional theory. The multiplicity of potentials for any given density and…