Related papers: Computing excited eigenstates using inexact Lanczo…
The recent developments of quantum computing present potential novel pathways for quantum chemistry, as the increased computational power of quantum computers could be harnessed to naturally encode and solve electronic structure problems.…
We discuss a method of numerically identifying exact energy eigenstates for a finite system, whose form can then be obtained analytically. We demonstrate our method by identifying and deriving exact analytic expressions for several excited…
We introduce a variational Monte Carlo algorithm for approximating finite-temperature quantum many-body systems, based on the minimization of a modified free energy. This approach directly approximates the state at a fixed temperature,…
Tensor network algorithms can efficiently simulate complex quantum many-body systems by utilizing knowledge of their structure and entanglement. These methodologies have been adapted recently for solving the Navier-Stokes equations, which…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
We determine the computational power of isometric tensor network states (isoTNS), a variational ansatz originally developed to numerically find and compute properties of gapped ground states and topological states in two dimensions. By…
We obtain multiple exact results on the entanglement of the exact excited states of non-integrable models we introduced in arXiv:1708.05021. We first discuss a general formalism to analytically compute the entanglement spectra of exact…
A quantum computing algorithm is proposed to obtain low-lying excited states in many-body interacting systems. The approximate eigenstates are obtained by using a quantum space diagonalization method in a subspace of states selected from…
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe…
We present an extension of the time-dependent Density Matrix Renormalization Group (t-DMRG), also known as Time Evolving Block Decimation algorithm (TEBD), allowing for the computation of dynamically important excited states of…
Numerical methods based on tensor networks have been extensively explored in the research of quantum many-body systems in recent years. It has been recognized that the ability of tensor networks to describe a quantum many-body state…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
We present a compendium of numerical simulation techniques, based on tensor network methods, aiming to address problems of many-body quantum mechanics on a classical computer. The core setting of this anthology are lattice problems in low…
We discuss a new numerical method for the determination of excited states of a quantum system using a generalization of the Feynman-Kac formula. The method relies on introducing an ensemble of non-interacting identical systems with a…
One of the challenging problems in the condensed matter physics is to understand the quantum many-body systems, especially, their physical mechanisms behind. Since there are only a few complete analytical solutions of these systems, several…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
We have investigated the ground state ($1S$), radially excited states ($2S$) and ($3S$) along with the orbitally excited state ($1P$) for the heavy charmonia ($c \bar c$) and bottomonia ($b \bar b$) mesons in the light-front quark model…
Excited state properties play a pivotal role in various chemical and physical phenomena, such as charge separation and light emission. However, the primary focus of most existing quantum algorithms has been the ground state, as seen in…
We examine some excited state energies in the non-unitary integrable quantum field theory obtained from the perturbation of the minimal conformal field theory model $M_{3,5}$ by its operator $\phi_{2,1}$. Using the correspondence of this…