相关论文: Targeted Excited State Algorithms

We introduce a class of variational states to describe quantum many-body systems. This class generalizes matrix product states which underly the density-matrix renormalization group approach by combining them with weighted graph states.…

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…

Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…

Expanding and improving the repertoire of numerical methods for studying quantum lattice models is an ongoing focus in many-body physics. While the density matrix renormalization group (DMRG) has been established as a practically useful…

Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [Dorando et al., J. Chem. Phys. 130, 184111 (2009)]. Later, with an understanding of the…

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…

Due to the unfavorable scaling of tensor network methods with the refinement parameter M, new approaches are necessary to improve the efficiency of numerical simulations based on such states in particular for gapless, strongly entangled…

We investigate the role of excited states in High-order Harmonic Generation by studying the spectral, spatial and temporal characteristics of the radiation produced near the ionization threshold of argon by few-cycle laser pulses. We show…

The spin-$1$ orthogonal dimer chain is investigated using the Density Matrix Renormalization Group (DMRG) algorithm. A transformation to a basis that uses the local eigenstates of the orthogonal dimers, while retaining the local spin states…

We present a novel algorithm to compute the density of states, which is proven to converge to the correct result. The algorithm is very general and can be applied to a wide range of models, in the frameworks of Statistical Mechanics and…

Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…

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…

Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…

Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…

The study of generic properties of quantum states has led to an abundance of insightful results. A meaningful set of states that can be efficiently prepared in experiments are ground states of gapped local Hamiltonians, which are well…

We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is…

We propose a density matrix renormalization group (DMRG) technique at finite temperatures. As is the case of the ground state DMRG, we use a single-target state that is calculated by making use of a regulated polynomial expansion. Both…

The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…

The distributed subgradient method (DSG) is a widely discussed algorithm to cope with large-scale distributed optimization problems in the arising machine learning applications. Most exisiting works on DSG focus on ideal communication…

This paper addresses active state estimation with a team of robotic sensors. The states to be estimated are represented by spatially distributed, uncorrelated, stationary vectors. Given a prior belief on the geographic locations of the…