Related papers: The second-order reduced density matrix method and…
Minimizing the energy of an $N$-electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary $N$-representability conditions (conditions for the 2-RDM to represent an ensemble $N$-electron…
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…
For many-electron systems, the second-order reduced density matrix (2-RDM) provides sufficient information for characterizing their properties of interests in physics and chemistry, ranging from total energy, magnetism, quantum correlation…
The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron systems that naturally captures strong or nondynamic…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
The performance of the density matrix renormalization group (DMRG) is strongly influenced by the choice of the local basis of the underlying physical lattice. We demonstrate that, for the two-dimensional Hubbard model, the hybrid…
We explore the non-equilibrium dynamics of a one-dimensional Fermi-Hubbard system as a sensitive testbed for the capabilities of the time-dependent two-particle reduced density matrix (TD2RDM) theory to accurately describe time-dependent…
We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…
The computation of strongly correlated quantum systems is challenging because of its potentially exponential scaling in the number of electron configurations. Variational calculation of the two-electron reduced density matrix (2-RDM)…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
We extend the density matrix renormalization group method to exploit Parity, $C_2$ (rotation by $\pi$) and electron-hole symmtries of model Hamiltonians. We demonstrate the power of this method by obtaining the lowest energy states in all…
Two-Higgs-Doublet-Models (THDMs) are among the simplest extensions of the standard model and are intensively studied in the literature. Using on-shell parameters such as the masses of the additional scalars as input, corresponds often to…
Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent…
Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workflows. We investigate a simple protocol to compress both…
We consider the 2D Hubbard model in the strong-coupling case (U>>W) and at low electron density (nd^2<<1). We find an antibound state as a pole in the two-particle T-matrix. The contribution of this pole in the self-energy reproduces a…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The variational determination of the two-particle density matrix is an interesting, but not yet fully explored technique that allows to obtain ground-state properties of a quantum many-body system without reference to an $N$-particle wave…
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…
This work deals with the problem of strongly correlated electrons in two-dimensions (2D). We give a reduced density matrix (RDM) based tool through which the ground-state energy is given as a functional of the natural orbitals and their…
A momentum-space approach of the density-matrix renormalization-group (DMRG) method is developed. Ground state energies of the Hubbard model are evaluated using this method and compared with exact diagonalization as well as quantum…