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

Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…

Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them…

Density matrix embedding theory (DMET) formally requires the matching of density matrix blocks obtained from high-level and low-level theories, but this is sometimes not achievable in practical calculations. In such a case, the global band…

Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…

Common density-matrix functionals, the M\"uller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows to model the bond dissociation problem and the transition from the weakly to the strongly…

The distribution of noncollinear magnetism in an electronic system provides information about the kinetic energy as well as some kinetic energy densities. Two different everywhere-positive kinetic densities related to the…

The reduced dynamics formalism has recently emerged as a powerful tool to study the dynamics of non-equilibrium quantum impurity models in strongly correlated regimes. Examples include the non-equilibrium Anderson impurity model near the…

The de-facto standard approach of promoting sparsity by means of $\ell_1$-regularization becomes ineffective in the presence of simplex constraints, i.e.,~the target is known to have non-negative entries summing up to a given constant. The…

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…

We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…

The effects of short-range correlations derived from a realistic meson-exchange potential on the single-particle density matrix in finite nuclei are investigated by analyzing the one-body density in terms of the natural orbits. Basic…

We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix…

It is virtually impossible to directly solve the Schr\"odinger equation for a many-electron wave function due to the exponential growth in degrees of freedom with increasing particle number. The two-body reduced density matrix (2-RDM)…

Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…

We analyze the properties of entangled random pure states of a quantum system partitioned into two smaller subsystems of dimensions $N$ and $M$. Framing the problem in terms of random matrices with a fixed-trace constraint, we establish,…

In this work we investigate the computational complexity of the pure consistency of local density matrices (PureCLDM) and pure N-representability (Pure-N-Representability; analog of PureCLDM for bosonic or fermionic systems) problems. In…

The second-order reduced density matrix method (the RDM method) has performed well in determining energies and properties of atomic and molecular systems, achieving coupled-cluster singles and doubles with perturbative triples (CC SD(T))…

$N$-body non efimovian bound or quasi-bound states for particles with short range interactions are considered in arbitrary dimensions. The different resonance regimes near the threshold are depicted by using a generalization of the…

In the fields of quantum mechanics and quantum information science, the traces of reduced density matrix powers play a crucial role in the study of quantum systems and have numerous important applications. In this paper, we propose a…

The Gaussian unitary random matrix ensembles satisfying some additional symmetry conditions are considered. The effect of these conditions on the limiting normalized counting measures and correlation functions is studied.