A method is given for obtaining the density matrix or matrices, expressible in terms of a given set of spin geminals, which are as nearly
N representable as possible. A measure of
N representability is introduced as the norm of the antisymmetric component of a normalized wave function leading to the density matrix. An error estimate is given for the maximum deviation of an energy calculated with the density matrix from that calculated with an antisymmetric wave function. Linear variational parameters may occur in the density matrix, and their number can be increased at the expense of
N representability. Implementation of the method requires diagonalization of a large matrix, and the consequences of truncation are considered. The method is also related to the problem of the exact
N representability of a given density matrix.
Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although density matrix based methods are computationally more efficient than wave functions based methods, yet significant computational effort is involved. Since the Schrödinger equation needs to be solved as an eigenvalue problem, the time-to-solution scales cubically with the system size, and is solved as many times in order to reach charge or field self-consistency. We hereby propose and study a method to compute the density matrix by using a quadratic unconstrained binary optimization (QUBO) solver. This method could be useful to solve the problem with quantum computers, and more specifically, quantum annealers. The method hereby proposed is based on a direct construction of the density matrix using a QUBO eigensolver. We explore the main parameters of the algorithm focusing on precision and efficiency. We show that, while direct construction of the density matrix using a QUBO formulation is possible, the efficiency and precision have room for improvement. Moreover, calculations performing Quantum Annealing with the D-Wave's new Advantage quantum processing units is compared with classical Simulated annealing, further highlighting some problems of the proposed method. We also show some alternative methods that could lead to a better performance of the density matrix construction.
Density matrix, which characterizes a quantum state, plays an important role in quantum mechanics. Recently, a method which can directly measure the elements of a density matrix was proposed. Compared with the conventional quantum state tomography which is widely used to reconstruct the density matrix, this measurement method has the advantages of directness and simplicity. However, this direct measurement method relies on an extra pointer space. The addition of this extra pointer can increase the complexity of an experiment. In this paper, we first review previous work on direct measurement, then we propose a scheme to directly measure the density matrix based on δ-quench, which is also a direct measurement method but needs no additional pointer. This proposal reduces the complexity of the measuring system and further simplifies the measurement. We propose two schemes to realize this δ-quench measurement, then analyse their superiorities in different situations of measurement. An experiment to measure photon's density matrix is also designed.