Related papers: On the pure state $v$-representability of density …
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
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…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
In recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (DMET) has been reformulated through the use of the…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by…
We consider a set of density matrices. All of which are written in the same orbital basis, but the orbital basis size is less than the total Hilbert space size. We ask how each density matrix is related to each of the others by establishing…
We calculate the density of states in the half-filled Hubbard model on a Bethe lattice with infinite connectivity. Based on our analytical results to second order in $t/U$, we propose a new `Fixed-Energy Exact Diagonalization' scheme for…
We investigate convergence of the density matrix renormalization group (DMRG) in the thermodynamic limit for gapless systems. Although the DMRG correlations always decay exponentially in the thermodynamic limit, the correlation length at…
Atomic layer deposition allows for precise control over film thickness and conformality. It is a critical enabler of high aspect ratio structures, such as 3D NAND memory, since its self-limiting behavior enables higher conformality than…
Density-matrix renormalization group is used to study the pairing when both of electron-electron and electron-phonon interactions are strong in the Holstein-Hubbard model at half-filling in a region intermediate between the adiabatic…
The information content of continuous quantum variables systems is usually studied using a number of well known approximation methods. The approximations are made to obtain the spectrum, eigenfunctions or the reduced density matrices that…
We study density estimation in Kullback-Leibler divergence: given an i.i.d. sample from an unknown density $p^\star$, the goal is to construct an estimator $\widehat{p}$ such that $\mathrm{KL}(p^\star,\widehat{p})$ is small with high…
A density matrix based analytical model is developed to study the coherent probe field propagation through a four-level V type system in presence of a coherent control field. The model allows coupling of the probe field from the upper…
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and…
Field-theoretical method is efficient in predicting the assembling structures of polymeric systems. However, for the polymer/nanoparticle mixture, the continuous density description is not suitable to capture the realistic assembly of…
The N-representability problem for reduced density matrices remains a fundamental challenge in electronic structure theory. Following our previous work that employs a unitary-evolution algorithm based on an adaptive derivative-assembled…
Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a…
We have found a (dense) basis for the N-representable, two-electron densities, in which all N-representable two-electron densities can be expanded, using positive coefficients. The inverse problem of finding a representative wavefunction,…
We investigate the application of the Density Matrix Renormalization Group (DMRG) to the Hubbard model in momentum-space. We treat the one-dimensional models with dispersion relations corresponding to nearest-neighbor hopping and $1/r$…