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We present a unified framework for the renormalisation of the Hamiltonian and eigenbasis of a system of correlated electrons, unveiling thereby the interplay between electronic correlations and many-particle entanglement. For this, we…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
For families of Hamiltonians defined by parts that are local, the most general definition of a symmetry algebra is the commutant algebra, i.e., the algebra of operators that commute with each local part. Thinking about symmetry algebras as…
Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their…
Exploiting symmetries in the numerical renormalization group (NRG) method significantly enhances performance by improving accuracy, increasing computational speed, and optimizing memory efficiency. Published codes focus on continuous…
The density matrix renormalization group (DMRG) is a powerful numerical technique to solve strongly correlated quantum systems: it deals well with systems which are not dominated by a single configuration (unlike Coupled Cluster) and it…
We present a method to experimentally realize large-scale permutation-symmetric Hamiltonians for continuous-time quantum protocols such as quantum walk and adiabatic quantum computation. In particular, the method can be used to perform an…
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))…
We present an alternative scheme to the widely used method of representing the basis of one-band Hubbard model through the relation $I=I_{\uparrow}+2^{M}I_{\downarrow}$ given by H. Q. Lin and J. E. Gubernatis [Comput. Phys. 7, 400 (1993)],…
The primal-dual hybrid gradient (PDHG) algorithm for solving convex optimization problems that arise in tomographic imaging is revisited. In particular, simplification of the selection of step-size parameters is developed for optimization…
The one dimensional Hubbard model with nearest and (negative) next-nearest neighbour hopping has been studied with the density-matrix renormalization group (DMRG) method. A large region of ferromagnetism has been found for finite density…
Convergence guarantees for optimization over bounded-rank matrices are delicate to obtain because the feasible set is a non-smooth and non-convex algebraic variety. Existing techniques include projected gradient descent, fixed-rank…
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…
Image reconstruction by Algebraic Methods (AM) outperforms the transform methods in situations where the data collection procedure is constrained by time, space, and radiation dose. AM algorithms can also be applied for the cases where…
Nematic order is an exotic property observed in several strongly correlated systems, such as the iron-based superconductors. Using large-scale density matrix renormalization group (DMRG) techniques, we study at zero-temperature the nematic…
We derive a novel computational scheme for functional Renormalization Group (fRG) calculations for interacting fermions on 2D lattices. The scheme is based on the exchange parametrization fRG for the two-fermion interaction, with additional…
We present a numerical implementation of the density matrix renormalization group (DMRG) using the discrete variable representation (DVR) basis set. One main advantage of using the local DVR basis sets is that the computations of…
We extend the symmetrized density matrix renormalization group (SDMRG) method to compute the dynamic nonlinear optic coefficients for long chains. By computing correction vectors in the appropriate symmetry subspace we obtain the dynamic…
The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational resources. This paper examines the synergistic utilization…
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the…