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

We consider density matrices which are sums of projectors on states spanning irreducible representations of the permutation group of L sites (eigenstates of permutational invariant quantum system with L sites) and construct the reduced…

By the Pauli exclusion principle no quantum state can be occupied by more than one electron. One can put it as a constraint on the electron density matrix that bounds its eigenvalues by 1. Shortly after its discovery the Pauli principle has…

Area laws describe how entanglement entropy scales and thus provide important necessary conditions for efficient quantum many-body simulation, but they do not, by themselves, yield a direct measure of computational complexity. Here we…

Variational calculation of the ground state energy and its properties using the second-order reduced density matrix (2-RDM) is a promising approach for quantum chemistry. A major obstacle with this approach is that the $N$-representability…

Based on a generalization of Hohenberg-Kohn's theorem, we propose a ground state theory for bosonic quantum systems. Since it involves the one-particle reduced density matrix $\gamma$ as a natural variable but still recovers quantum…

Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…

The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…

Constrained molecular dynamics(CoMD) model, previously introduced for nuclear dynamics, has been extended to the atomic structure and collision calculations. Quantum effects corresponding to the Pauli and Heisenberg principle are enforced…

We apply reduced density-matrix functional theory to the parabolically confined quantum Hall droplet in the spin-frozen strong magnetic field regime. One-body reduced density matrix functional method performs remarkably well in obtaining…

Many electronic structure methods rely on the minimization of the energy of the system with respect to the one-body reduced density matrix (1-RDM). To formulate a minimization algorithm, the 1-RDM is often expressed in terms of its…

It is a hard and important problem to find the criterion of the set of positive-definite matrixes which can be written as reduced density operators of a multi-partite quantum state. This problem is closely related to the study of many-body…

We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega…

In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…

Recently, it has been shown, that the pair density of the homogeneous electron gas can be parametrized in terms of 2-body wave functions (geminals), which are scattering solutions of an effective 2-body Schr\"odinger equation. For the…

A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…

The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…

Classical shadow tomography provides a randomized scheme for approximating the quantum state and its properties at reduced computational cost with applications in quantum computing. In this Letter we present an algorithm for realizing fewer…

Postulated by Pauli to explain the electronic structure of atoms and molecules, the exclusion principle establishes an upper bound of 1 for the fermionic natural occupation numbers $\{n_i\}$. A recent analysis of the pure…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

Interrelation of the Coleman's representabilty theory for 1-density operators and abstract algebraic form of the Hohenberg-Kohn theorem is studied in detail. Convenient realization of the Hohenberg-Kohn set of classes of 1-electron…