相关论文: Molecular Ground State Simulation by Subspace Rest…
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
We study the validity of Hund's first rule for the spin multiplicity in circular molecules - made of real or artificial atoms such as quantum dots - by considering a perturbative approach in the Coulomb interaction in the extended Hubbard…
As in the density matrix renormalization group (DMRG) method, approximating many-body wave function of electrons using a matrix product state (MPS) is a promising way to solve electronic structure problems. The expressibility of an MPS is…
It is exponentially hard to simulate quantum systems by classical algorithms, while quantum computer could in principle solve this problem polynomially. We demonstrate such an quantum-simulation algorithm on our NMR system to simulate an…
Contextuality, one of the strongest forms of quantum correlations, delineates the quantum world and the classical one. It has been shown recently that some quantum models, in the form of infinite one-dimensional translation-invariant…
Quantum state tomography (QST) is the gold standard technique for obtaining an estimate for the state of small quantum systems in the laboratory. Its application to systems with more than a few constituents (e.g. particles) soon becomes…
Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of $N$ spin-orbitals into an $N$-qubit system, but many of the fermionic…
Quantum computing is currently hindered by hardware noise. We present a freestyle superconducting pulse optimization method, incorporating two-qubit channels, which enhances flexibility, execution speed, and noise resilience. A minimal 0.22…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
Data representation in quantum state space offers an alternative function space for machine learning tasks. However, benchmarking these algorithms at a practical scale has been limited by ineffective simulation methods. We develop a quantum…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
Calculating the molecular ground-state energy is a central challenge in computational chemistry. Conventional methods such as the Complete Active Space Configuration Interaction scale exponentially with molecular size, limiting their…
Digital quantum simulation has broad applications in approximating unitary evolution of Hamiltonians. In practice, many simulation tasks for quantum systems focus on quantum states in the low-energy subspace instead of the entire Hilbert…
The exact evaluation of the molecular ground state in quantum chemistry requires an exponentially increasing computational cost. Quantum computation is a promising way to overcome the exponential problem using polynomial-time quantum…
The unrestricted Pople-Nesbet approach for real atoms is adapted to quantum dots, the man-made artificial atoms, under applied magnetic field. Gaussian basis sets are used instead of the exact single-particle orbitals in the construction of…
Ground-state preparation is a fundamental task in quantum simulation, because the overlap of the prepared state with the true ground state significantly affects the overall cost of subsequent quantum algorithms. We propose a three-stage…
While quantum algorithms for simulation exhibit better asymptotic scaling than their classical counterparts, they currently cannot be implemented on real-world devices. Instead, chemists and computer scientists rely on costly classical…
Quantum circuit simulations are critical for evaluating quantum algorithms and machines. However, the number of state amplitudes required for full simulation increases exponentially with the number of qubits. In this study, we leverage data…