相关论文: Scalable Quantum-Classical DFT Embedding for NISQ …

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

Electron spin qubits in quantum dot devices are promising for scalable quantum computing. However, architectural support is currently hindered by the lack of realistic and performant simulation methods for real devices. Physics-based tools…

Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham DFT method, the density is an average over multiple stochastic samples, with…

We propose a scalable qudit-based quantum processor using rotational states of polar molecules. Previously, molecular internal states were used to enlarge Hilbert space, whereas our approach uses optical tweezer arrays to achieve scalable…

With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…

We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of…

We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…

Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…

The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…

We explore the utility of qutrits and qubits for simulating the flavor dynamics of dense neutrino systems. The evolution of such systems impacts some important astrophysical processes, such as core-collapse supernovae and the…

This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

Demonstrating the practical utility of Noisy Intermediate-Scale Quantum (NISQ) hardware for recurrent tasks in Computer-Aided Drug Discovery is of paramount importance. We tackle this challenge by performing three-dimensional protein…

We assess the performance of the Quantum Flow (QFlow) algorithm employing cost-effective solvers based on the unitary coupled-cluster ansatz with single and double excitations (QFlow-SD). The resulting energies are benchmarked against those…

Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…

One strategy to fit larger problems on NISQ devices is to exploit a tradeoff between circuit width and circuit depth. Unfortunately, this tradeoff still limits the size of tractable problems since the increased depth is often not realizable…

Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials.…

The simulation of complex quantum many-body systems is a promising short-term goal of noisy intermediate-scale quantum (NISQ) devices. However, the limited connectivity of native qubits hinders the implementation of quantum algorithms that…

Programmable quantum simulators such as superconducting quantum processors and ultracold atomic lattices represent rapidly developing emergent technology that may one day qualitatively outperform existing classical computers. Yet, apart…

The simulation of quantum systems is one of the flagship applications of near-term NISQ (noisy intermediate-scale quantum) computing devices. Efficiently simulating the rich, non-unitary dynamics of open quantum systems remains challenging…

We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…