Related papers: Quantum-Classical Hybrid Algorithm for the Simulat…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
Quantum algorithms for simulating large and complex molecular systems are still in their infancy, and surpassing state-of-the-art classical techniques remains an ever-receding goal post. A promising avenue of inquiry in the meanwhile is to…
Quantum chemistry provides key applications for near-term quantum computing, but these are greatly complicated by the presence of noise. In this work we present an efficient ansatz for the computation of two-electron atoms and molecules…
Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the…
Interactions between electrons and phonons play a crucial role in quantum materials. Yet, there is no universal method that would simultaneously accurately account for strong electron-phonon interactions and electronic correlations. By…
Conventional classical solvers are commonly used for solving matrix equation systems resulting from the discretization of SIEs in computational electromagnetics (CEM). However, the memory requirement would become a bottleneck for classical…
A central challenge in quantum computing is to identify more computational problems for which utilization of quantum resources can offer significant speedup. Here, we propose a hybrid quantum-classical scheme to tackle the quantum optimal…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
Digital quantum computers promise exponential speedups in performing quantum time-evolution, providing an opportunity to simulate quantum dynamics of complex systems in physics and chemistry. However, the task of extracting desired quantum…
Hybrid classical-quantum algorithms aim at variationally solving optimisation problems, using a feedback loop between a classical computer and a quantum co-processor, while benefitting from quantum resources. Here we present experiments…
Optimal measurement is required to obtain the quantum and classical correlations of a quantum state, and the crucial difficulty is how to acquire the maximal information about one system by measuring the other part; in other words, getting…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
The maturation of analytical derivative theory over the past few decades has enabled classical electronic structure theory to provide accurate and efficient predictions of a wide variety of observable properties. However, classical…
We consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To define the system hardness for classical algorithms we…
We present a hybrid quantum classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…