Related papers: Quantum-centric strong and dynamical electron corr…
The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…
Reducing circuit depth is essential for implementing quantum simulations of electronic structure on near-term quantum devices. In this work, we propose a variational quantum eigensolver (VQE) based perturbation theory algorithm to…
Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochastic approaches to evaluate high-order electron correlation…
The cluster perturbation theory (CPT) is one of the simplest but systematic quantum cluster approaches to lattice models of strongly correlated electrons with local interactions. By treating the inter-cluster potential, in addition to the…
We present the reaction-coordinate polaron-transform (RCPT) framework for generating effective Hamiltonian models to treat nonequilibrium open quantum systems at strong coupling with their surroundings. Our approach, which is based on two…
We present adaptive measurement techniques tailored for variational quantum algorithms on near-term small and noisy devices. In particular, we generalise earlier "learning to measure" strategies in two ways. First, by considering a class of…
While continuous-variable (CV) quantum systems are believed to be more efficient for quantum sensing and metrology than their discrete-variable (DV) counterparts due to the infinite spectrum of their native operators, our toolkit of…
We explore a non-variational quantum state preparation approach combined with the ADAPT operator selection strategy in the application of preparing the ground state of a desired target Hamiltonian. In this algorithm, energy gradient…
This thesis actively focuses on designing, analyzing, and experimentally implementing various QST and QPT protocols using an NMR ensemble quantum processor and superconducting qubit-based IBM cloud quantum processor. Part of the thesis also…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
Full Configuration Interaction Quantum Monte Carlo (FCIQMC) has been effectively applied to very large configuration interaction (CI) problems, and was recently adapted for use as an active space solver and combined with orbital…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
Quantum simulations of the hydroxide anion and hydroxyl radical are reported, employing variational quantum algorithms for near-term quantum devices. The energy of each species is calculated along the dissociation curve, to obtain…
We propose a quantum control scheme aimed at interacting systems that gives rise to highly selective coupling among their near-to-resonance constituents. Our protocol implements temporal control of the interaction strength, switching it on…
Price signals from distribution networks (DNs) guide energy communities (ECs) in adjusting their energy usage, enabling effective coordination for reliable power system operation. However, this coordinated operation faces significant…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid method combing NISQ-era quantum and classical computers. From…
A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formulated by linearizing the intermediate…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…