Related papers: Excited-state molecular dynamics simulation based …
Many physically interesting models show a quantum phase transition when a single parameter is varied through a critical point, where the ground state and the first excited state become degenerate. When this parameter appears as a coupling…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
Variational-Quantum-Eigensolver (VQE) method has been known as the method of chemical calculation using quantum computers and classical computers. This method also can derive the energy levels of excited states by…
We introduce a variational hybrid classical-quantum algorithm to simulate the Lindblad master equation and its adjoint for time-evolving Markovian open quantum systems and quantum observables. Our method is based on a direct representation…
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
We propose an extension of the Variational Quantum Eigensolver (VQE) that leads to more accurate energy estimations and can be used to study excited states. The method is based on the introduction of a sequence of increasing penalties in…
Molecular ground-state simulation is one of the most promising fields for demonstrating practical quantum advantage on near-term quantum computers. However, the Variational Quantum Eigensolver (VQE), a leading algorithm for this task, still…
We propose a quantum algorithm, inspired by ADAPT-VQE, to variationally prepare the ground state of a quantum Hamiltonian, with the desirable property that if it fails to find the ground state, it still yields a physically meaningful…
The authors present a technique using variational Monte Carlo to solve for excited states of electronic systems. The technique is based on enforcing orthogonality to lower energy states, which results in a simple variational principle for…
Non-equilibrium steady states are a focal point of research in the study of open quantum systems. Previous variational algorithms for searching these steady states have suffered from resource-intensive implementations due to vectorization…
The computation of molecular excitation energies is essential for predicting photo-induced reactions of chemical and technological interest. While the classical computing resources needed for this task scale poorly, quantum algorithms…
We investigate the electronic structure of methanimine (CH2NH) and water (H2O) molecules in an effort to locate conical intersections (CIs) using variational quantum algorithms. Our approach implements and compares a range of hybrid…
We present a variational quantum adiabatic theorem, which states that, under certain assumptions, the adiabatic dynamics projected onto a variational manifold follow the instantaneous variational ground state. We focus on low-entanglement…
We propose a variational quantum algorithm to prepare ground states of 1D lattice quantum Hamiltonians specifically tailored for programmable quantum devices where interactions among qubits are mediated by Quantum Data Buses (QDB). For…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
Excited state proton transfer is an ubiquitous phenomenon in biology and chemistry, spanning from the ultrafast reactions of photo-bases and acids to light-driven, enzymatic catalysis and photosynthesis. However, the simulation of such…
The description of excited state dynamics in multichromophoric systems constitutes both a theoretical and experimental challenge in modern physical chemistry. An experimental protocol which can systematically characterize both coherent and…
We explore a non-variational quantum state preparation approach combined with the ADAPT operator selection strategy in the application of preparing the ground state of a desired target Hamiltonian. In this algorithm, energy gradient…