Related papers: Quantum Information-Assisted Complete Active Space…
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise, active space selection is a key to unlock the potential of…
We propose a practical method for accurately evaluating molecular energies using a hybrid approach that integrates fault-tolerant quantum computers with classical computing. Our scheme comprises two complementary methods: quantum dominant…
We present our implementation autoCAS for fully automated multi-configurational calculations, which we also make available free of charge on our webpages. The graphical user interface of autoCAS connects a general electronic structure…
Optimizing Reconfigurable Intelligent Surfaces (RIS) is a high-dimensional combinatorial challenge. Current quantum algorithms often simplify this problem by ignoring physical constraints like mutual coupling, which significantly degrades…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
Computation of electronic spectra is one of the most important applications of methods capturing static electron correlation, including complete-active-space self-consistent field (CASSCF) and post-CASSCF theories. Performance of these…
An iterative configuration interaction (iCI)-based multiconfigurational self-consistent field (SCF) theory, iCISCF, is proposed to handle systems that require large complete active spaces (CAS). The success of iCISCF stems from three…
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculations (HCISCF) with large active spaces. We give a detailed…
Quantum architecture search (QAS) is desired to construct a powerful and general QAS platform which can significantly accelerate quantum advantages in error-prone and depth limited quantum circuits in today Noisy Intermediate-Scale Quantum…
With the rapid development of quantum computers, quantum algorithms have been studied extensively. However, quantum algorithms tackling statistical problems are still lacking. In this paper, we propose a novel non-oracular quantum adaptive…
Quantum Interior Point Methods (QIPMs) have been attracting significant interests recently due to their potential of solving optimization problems substantially faster than state-of-the-art conventional algorithms. In general, QIPMs use…
We introduce QICS (Quantum Information Conic Solver), an open-source primal-dual interior point solver fully implemented in Python, which is focused on solving optimization problems arising in quantum information theory. QICS has the…
Quantum optimal control includes the family of pulse-shaping algorithms that aim to unlock the full potential of a variety of quantum technologies. Our Quantum Optimal Control Suite (QuOCS) unites experimental focus and model-based…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
Quantum correlations in an entangled many-body system are capable of storing information. Even when the information is injected by a local unitary operation to the system, the entanglement delocalizes it. In a recent study on multiple-qubit…
Task scheduling with constrained time intervals and limited resources remains a fundamental challenge across domains such as manufacturing, logistics, cloud computing, and healthcare. This study presents a novel variant of the Quantum…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
A recent direction in quantum computing for molecular electronic structure sees the use of quantum devices as configuration sampling machines integrated within high-performance computing (HPC) platforms. This appeals to the strengths of…
Active reconfigurable intelligent surface (A-RIS) aided integrated sensing and communications (ISAC) system has been considered as a promising paradigm to improve spectrum efficiency. However, massive energy-hungry radio frequency (RF)…