Limitations of Hartree-Fock with quantum resources

Global Solutions of Hartree-Fock Theory and their Consequences for Strongly Correlated Quantum Systems

We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. For strongly correlated systems the SDP approach requires us to reassess the accuracy of the Hartree-Fock energies and densities from standard software packages for electronic structure theory. Calculations of the H$_{4}$ dimer and N$_{2}$ mol…

解析Hartree-Fock梯度与晶胞参数的关系：一维和二维周期性系统

Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions

分析Hartree-Fock梯度相对于细胞参数已实施的电子结构代码CRYSTAL，对于一维和二维周期性的情况下。与大多数分子代码一样，高斯型轨道用于表示波函数。实例表明，该方法具有较好的精度.

周期系统解析Hartree-Fock梯度的实现

Implementation of analytical Hartree-Fock gradients for periodic systems

我们描述了执行分析哈特里-福克梯度周期性系统的代码水晶，强调这项任务的技术方面。该代码现在能够计算分析衍生物相对于系统的核坐标周期在0，1，2和3维（即分子，聚合物，平板和固体）。封闭壳层限制和非限制Hartree-Fock梯度都已实现。与数值导数的比较表明，力是高度精确的。

Matrix product states for Hartree-Fock-Bogoliubov wave functions

We provide an efficient and accurate method for converting Hartree-Fock-Bogoliubov wave functions into matrix product states (MPSs). These wave functions, also known as Bogoliubov vacua, exhibit a peculiar entanglement structure that the eigenvectors of the reduced density matrix are also Bogoliubov vacua. We exploit this important feature to obtain their optimal MPS approximation and derive an explicit formula for corresponding MPS matrices. The performance of our method is benchmarked with the Kitaev chain and the Majorana-Hubbard model on the honeycomb lattice. The approach facilitates the …