Related papers: Unitary transformations within density matrix embe…
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In…
An expansion method for perturbation of the zero temperature grand canonical density matrix is introduced. The method achieves quadratically convergent recursions that yield the response of the zero temperature density matrix upon variation…
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))…
The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges…
We propose a convex variational principle to find sparse representation of low-lying eigenspace of symmetric matrices. In the context of electronic structure calculation, this corresponds to a sparse density matrix minimization algorithm…
Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
This paper is concerned with the study of the embedding circulant matrix method to simulate stationary complex-valued Gaussian sequences. The method is, in particular, shown to be well-suited to generate circularly-symmetric stationary…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
The reduced density matrix is variationally optimized for the two-dimensional Hubbard model. Exploiting all symmetries present in the system, we have been able to study $6\times6$ lattices at various fillings and different values for the…
We derive an analytical density functional for the single-site entanglement of the one-dimensional homogeneous Hubbard model, by means of an approximation to the linear entropy. We show that this very simple density functional reproduces…
Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…
We present a method for approximating the many-body density of states of a system of quantum identical particles, with a reduction of the computational cost by a combinatorial factor compared to the full calculation. This is carried out by…
We study the ground state properties of the one-dimensional extended Hubbard model at half-filling from the perspective of its particle reduced density matrix. We focus on the reduced density matrix of $2$ fermions and perform an analysis…
Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dubbed as $i$-DMFT. Comments have been raised regarding the…
Symplectic integrators for Hamiltonian systems have been quite successful for studying few-body dynamical systems. These integrators are frequently derived using a formalism built on symplectic maps. There have been recent efforts to extend…
Similarly to the system Hamiltonian, a subsystem's reduced density matrix is composed of blocks characterized by symmetry quantum numbers (charge sectors). We present a geometric approach for extracting the contribution of individual charge…
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…
A novel low complexity method to perform self-consistent electronic-structure calculations using the Kohn-Sham formalism of density functional theory is presented. Localization constraints are neither imposed nor required thereby allowing…