Related papers: Density functionals and Kohn-Sham potentials with …
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
Quantum computing is the process of performing calculations using quantum mechanics. This field studies the quantum behavior of certain subatomic particles for subsequent use in performing calculations, as well as for large-scale…
Quantum state tomography, the ability to deduce the density matrix of a quantum system from measured data, is of fundamental importance for the verification of present and future quantum devices. It has been realized in systems with few…
While quantum computers are capable of simulating many quantum systems efficiently, the simulation algorithms must begin with the preparation of an appropriate initial state. We present a method for generating physically relevant quantum…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Quantum noise fundamentally limits the utility of near-term quantum devices, making error mitigation essential for practical quantum computation. While traditional quantum error correction codes require substantial qubit overhead and…
Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described…
Quantum computing promises the ability to compute properties of quantum systems exponentially faster than classical computers. Quantum advantage is achieved when a practical problem is solved more efficiently on a quantum computer than on a…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
Recent results have established dramatic advantages in learning properties of quantum states when a quantum computer is available to process or jointly measure multiple copies of the unknown quantum state. Learning tasks can be accomplished…
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
Quantum computing has become increasingly practical in solving real-world problems due to advances in hardware and algorithms. In this paper, we aim to design and estimate quantum machine learning and hybrid quantum-classical models in a…
It has been hypothesized that quantum computers may lend themselves well to applications in machine learning. In the present work, we analyze function classes defined via quantum kernels. Quantum computers offer the possibility to…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
This paper presents a hybrid classical-quantum program for density estimation and supervised classification. The program is implemented as a quantum circuit in a high-dimensional quantum computer simulator. We show that the proposed quantum…
Quantum computing promises to speed up some of the most challenging problems in science and engineering. Quantum algorithms have been proposed showing theoretical advantages in applications ranging from chemistry to logistics optimization.…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
A major bottleneck in the quest for scalable many-body quantum technologies is the difficulty in benchmarking their preparations, which suffer from an exponential `curse of dimensionality' inherent to their quantum states. We present an…
With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…