Related papers: Explicitly correlated electronic structure calcula…
The density matrix renormalization group (DMRG) approach is arguably the most successful method to numerically find ground states of quantum spin chains. It amounts to iteratively locally optimizing matrix-product states, aiming at better…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
The low temperature thermodynamics of correlated 1D fermionic models with spin and charge degrees of freedom is obtained by exact diagonalization (ED) of small systems and followed by density matrix renormalization group (DMRG) calculations…
We describe an approximation to the in-medium similarity renormalization group (IMSRG) method in which we include the effects of intermediate three-body operators arising within nested commutators. As an initial step, we present the…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
There has been recent interest in the deployment of ab initio density matrix renormalization group computations on high performance computing platforms. Here, we introduce a reformulation of the conventional distributed memory ab initio…
We employ the density matrix renormalization group (DMRG) and the wave function factorization method for the numerical solution of large scale nuclear structure problems. The DMRG exhibits an improved convergence for problems with realistic…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
The numerical renormalization group (NRG) is rephrased as a variational method with the cost function given by the sum of all the energies of the effective low-energy Hamiltonian. This allows to systematically improve the spectrum obtained…
We propose a Jastrow factor for electron-electron correlations that interpolates between the radial symmetry of the Coulomb interaction at short inter-particle distance and the space-group symmetry of the simulation cell at large…
In this work, we explore the reuse of terms in the Jastrow factor between systems for use in the transcorrelated method, to reduce the number of optimisable parameters for a given system. In particular, we propose a workflow in which…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Constructing matrix product operators (MPO) is at the core of the modern density matrix renormalization group (DMRG) and its time dependent formulation. For DMRG to be conveniently used in different problems described by different…
We present a tensor-network approach for two-dimensional strong-coupling QCD with staggered quarks at nonzero chemical potential. After integrating out the gauge fields at infinite coupling, the partition function can be written as a full…
We adapt White's density matrix renormalisation group (DMRG) to the direct study of critical phenomena. We use the DMRG to generate transformations in the space of coupling constants. We postulate that a study of density matrix eigenvalues…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
This work introduces various approaches to include connected three-body terms in unitary many-body theories, focusing a representative example on the driven similarity renormalization group (DSRG). Starting from the least approximate method…
The density matrix renormalization group (DMRG) method allows for very precise calculations of ground state properties in low-dimensional strongly correlated systems. We investigate two methods to expand the DMRG to calculations of…
We study the interplay between electronic interactions and quasiperiodicity in a one-dimensional narrow-band system, focusing on ground-state and low-energy excitation properties. Using band projection as low-energy effective approach, we…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…