Related papers: Excited-state molecular dynamics simulation based …
Calculating excited states in chemistry is crucial to provide insight into photoinduced molecular behavior beyond the ground state, enabling innovations in spectroscopy, material sciences, and drug design. While several approaches have been…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
We theoretically investigate the impact of the excited state quantum phase transition on the adiabatic dynamics for the Lipkin-Meshkov-Glick model. Using a time dependent protocol, we continuously change a model parameter and then discuss…
Quantum computing has the potential to transform simulations of quantum many-body problems at the heart of electronic structure theory. Efficient quantum algorithms to compute the eigenstates of fermionic Hamiltonians, such as quantum phase…
We show that optimal control of the electron dynamics is able to prepare molecular ground states, within chemical accuracy, with evolution times approaching the bounds imposed by quantum mechanics. We propose a specific parameterization of…
Most literature in the Variational Quantum Eigensolver (VQE) algorithm focuses on finding the ground state of a physical system, by minimizing a quantum-computed cost-function. When excited states are required, the cost-function is usually…
Quantum annealing (QA) is one of the ways to search the ground state of the problem Hamiltonian. Here, we propose the QA scheme to search arbitrary excited states of the problem Hamiltonian. In our scheme, an $n$-th excited state of the…
We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
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…
Quantum computers have been widely speculated to offer significant advantages in obtaining the ground state of difficult Hamiltonian in chemistry and physics. In this work, we first propose a Lyapunov control-inspired strategy to accelerate…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
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…
Imaginary time evolution is a powerful tool for studying quantum systems. While it is possible to simulate with a classical computer, the time and memory requirements generally scale exponentially with the system size. Conversely, quantum…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth…
Adiabatic quantum computing enables the preparation of many-body ground states. This is key for applications in chemistry, materials science, and beyond. Realisation poses major experimental challenges: Direct analog implementation requires…
Electronic excited states of molecules are central to many physical and chemical processes, and yet they are typically more difficult to compute than ground states. In this paper we leverage the advantages of quantum computers to develop an…
A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…