Related papers: Coupled cluster method tailored by quantum selecte…
A dynamical formulation of coupled cluster theory is derived using a variational principle. By allowing time-dependent single-particle functions, a high degree of adaptivity is introduced, allowing complex systems to be simulated with high…
Cluster states, a special type of highly entangled states, are a universal resource for measurement-based quantum computation. Here, we propose an efficient one-step generation scheme for cluster states in semiconductor quantum dot…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
Quantum chemical calculations (QCC) are computational techniques to analyze the characteristics of molecules. The variational quantum eigensolver (VQE) designed for noisy intermediate-scale quantum (NISQ) computers can be used to calculate…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
Scaling quantum computers, i.e., quantum processing units (QPUs) to enable the execution of large quantum circuits is a major challenge, especially for applications that should provide a quantum advantage over classical algorithms. One…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
A size-extensive, converging, black-box, ab initio coupled-cluster ($\Delta$CC) ansatz is introduced that computes the energies and wave functions of stationary states from any degenerate or nondegenerate Slater-determinant references with…
We extend correlated sampling from classical auxiliary-field quantum Monte Carlo to the quantum-classical (QC-AFQMC) framework, enabling accurate nuclear force computations crucial for geometry optimization and reaction dynamics. Stochastic…
Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…
The coupled cluster method (CCM) is a powerful and widely applied technique of modern-day quantum many-body theory. It has been used with great success in order to understand the properties of quantum magnets at zero temperature. This is…
The factorized form of the unitary coupled cluster ansatz is a popular state preparation ansatz for electronic structure calculations of molecules on quantum computers. It often is viewed as an approximation (based on the Trotter product…
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
Traditional ETF stock selection methods and reinforcement learning models such as the Asynchronous Advantage Actor-Critic (A3C) often suffer from high-dimensional feature spaces and overfitting when applied to complex financial markets.…
Tensor cross interpolation (TCI) is a powerful technique for learning a tensor train (TT) by adaptively sampling a target tensor based on an interpolation formula. However, when the tensor evaluations contain random noise, optimizing the TT…
We propose a quantum-classical hybrid algorithm to encode a given arbitrarily quantum state $\vert \Psi \rangle$ onto an optimal quantum circuit $\hat{\mathcal{C}}$ with a finite number of single- and two-qubit quantum gates. The proposed…
Scalable quantum computing can only be achieved if qubits are manipulated fault-tolerantly. Topological error correction - a novel method which combines topological quantum computing and quantum error correction - possesses the highest…
Simultaneous quantum-classical communication (SQCC) protocols offer a practical approach to continuous-variable quantum key distribution (CV-QKD) by encoding quantum and classical signals onto the same optical pulse. However, like most QKD…
We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlation in a correlated subspace with configuration interaction…