Related papers: Data Efficient Prediction of excited-state propert…
Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…
Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical description requires highly accurate quantum chemical…
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…
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…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
Solving for molecular excited states remains one of the key challenges of modern quantum chemistry. Traditional methods are constrained by existing computational capabilities, limiting the complexity of the molecules that can be studied or…
Quantum computing methods for excited-state calculations remain underexplored in Noisy Intermediate-Scale Quantum (NISQ) hardware, despite their critical role in photochemistry and material science. Herein, we propose a resource-efficient…
Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture,…
The computation of excited states in strongly interacting quantum many-body systems is of fundamental importance. Yet, it is notoriously challenging due to the exponential scaling of the Hilbert space dimension with the system size. Here,…
Excited-state dynamics simulations are a powerful tool to investigate photo-induced reactions of molecules and materials and provide complementary information to experiments. Since the applicability of these simulation techniques is limited…
The prediction of electronic structure for strongly correlated molecules represents a promising application for near-term quantum computers. Significant attention has been paid to ground state wavefunctions, but excited states of molecules…
Calculations of molecular spectral properties, like photodissociation rates and absorption bands, rely on knowledge of the excited state energies of the molecule of interest. Protocols based on the variational quantum eigensolver (VQE) are…
We introduce the multistate iterative qubit coupled cluster (MS-iQCC) method, a quantum-inspired algorithm that runs efficiently on classical hardware and is designed to predict both ground and excited electronic states of molecules.…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or be…
We study two different methods to prepare excited states on a quantum computer, a key initial step to study dynamics within linear response theory. The first method uses unitary evolution for a short time $T=\mathcal{O}(\sqrt{1-F})$ to…
Recently developed neural network-based wave function methods are capable of achieving state-of-the-art results for finding the ground state in real space. In this work, a neural network-based method is used to compute excited states. We…
The accurate but fast calculation of molecular excited states is still a very challenging topic. For many applications, detailed knowledge of the energy funnel in larger molecular aggregates is of key importance requiring highly accurate…
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…
We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states. The method has no free parameters and requires no explicit…