Related papers: Accurate ab initio spin densities
We present an alternative, memory-efficient, Schmidt decomposition-based description of the inherently bipartite restricted active space (RAS) scheme, which can be implemented effortlessly within the density matrix renormalization group…
In this study, we report a parallel algorithm for the infinite-size density matrix renormalization group (iDMRG) that is applicable to one-dimensional (1D) quantum systems with $\ell$-site periods, where $\ell$ is an even number. It…
We have applied the momentum space version of the Density Matrix Renormalization Group method ($k$-DMRG) in quantum chemistry in order to study the accuracy of the algorithm in the new context. We have shown numerically that it is possible…
The one-dimensional (1D) $t-J$ model is investigated using the density matrix renormalization group (DMRG) method. We report for the first time a generalization of the DMRG method to the case of arbitrary band filling and prove a theorem…
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin…
Tensor network algorithms have been remarkably successful solving a variety of problems in quantum many-body physics. However, algorithms to optimize two-dimensional tensor networks known as PEPS lack many of the aspects that make the…
We provide a computational method for quickly determining the correct distribution of optically active nanoparticles for a desired response. This is achieved by simulating the optical response of single nanoparticles and performing a…
We have obtained all the density matrix elements on six lattice sites for the spin-1/2 Heisenberg chain via the algebraic method based on the quantum Knizhnik-Zamolodchikov equations. Several interesting correlation functions, such as…
We propose a framework for generating magnetic structures, inspired by the concept of oriented spin space groups (SSGs): magnetic structures are first generated as totally symmetric representations of an SSG and are then rotated such that…
In this work, we study the spin density matrix element $\rho_{00}$ of the $\phi$ in the decay $J/\psi \rightarrow \eta \pi \phi$. In previous studies, a band around 1.4 GeV on the $\pi^0\phi$ distribution in Dalitz plot was reported by the…
The density matrix of a spin s is fixed uniquely if the probabilities to obtain the value s upon measuring n.S are known for 4s(s+1) appropriately chosen directions n in space. These numbers are just the expectation values of the density…
Obtaining general relations between macroscopic properties of random assemblies, such as density, and the microscopic properties of their constituent particles, such as shape, is a foundational challenge in the study of amorphous materials.…
Computing marginal distributions of discrete or semidiscrete Markov random fields (MRFs) is a fundamental, generally intractable problem with a vast number of applications in virtually all fields of science. We present a new family of…
We propose an initialization procedure for the density-matrix renormalization group (DMRG): {\it the recursive sweep method}. In a conventional DMRG calculation, the infinite-algorithm, where two new sites are added to the system at each…
We study the dynamical density matrix renormalization group (DDMRG) and time-dependent density matrix renormalization group (td-DMRG) algorithms in the ab initio context, to compute dynamical correlation functions of correlated systems. We…
We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also…
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 present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
The widely used density matrix renormalization group (DRMG) method often fails to converge in systems with multiple length scales, such as lattice discretizations of continuum models and dilute or weakly doped lattice models. The local…
We propose an approach to probe coherent spin-state dynamics of molecules using circularly polarized hard x-ray pulses. For the dynamically aligned nitric oxide molecules in a coherent superposition spin-orbit coupled electronic state that…