Related papers: iOI: an Iterative Orbital Interaction Approach for…
A new method of approximation scheme with potential application to a general interacting quantum system is presented. The method is non-perturbative, self- consistent, systematically improvable and uniformly applicable for arbitrary…
In the context of non-relativistic quantum field theory, a method is proposed for multiplying field operators at the same spatial point and obtaining regular (i.e. rigorously defined) interaction terms for the Hamiltonian. The basic idea is…
The Quantum Approximate Optimization Algorithm (QAOA) adopts a hybrid quantum-classical approach to find approximate solutions to variational optimization problems. In fact, it relies on a classical subroutine to optimize the parameters of…
As the inevitable development trend of quantum key distribution, quantum networks have attracted extensive attention, and many prototypes have been deployed over recent years. Existing quantum networks based on optical fibers or quantum…
Variational quantum eigensolver~(VQE) typically optimizes variational parameters in a quantum circuit to prepare eigenstates for a quantum system. Its applications to many problems may involve a group of Hamiltonians, e.g., Hamiltonian of a…
We study a quantum spherically symmetric object which is based on radial plasma oscillations. Such a plasmoid is supposed to exist in a dense plasma containing electrons, ions, and neutral particles. The method of creation and annihilation…
Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend…
Quantum chemistry is a key target for quantum computing, but benchmarking quantum algorithms for large molecular systems remains challenging due to the lack of exactly solvable yet structurally realistic models. In particular, molecular…
Ion-atom interactions are a comparatively recent field of research that has drawn considerable attention due to its applications in areas including quantum chemistry and quantum simulations. In first experiments, atomic ions and neutral…
Combinatorial optimization problems are ubiquitous and computationally hard to solve in general. Quantum approximate optimization algorithm (QAOA), one of the most representative quantum-classical hybrid algorithms, is designed to solve…
The near-exact iCIPT2 approach for strongly correlated systems of electrons, which stems from the combination of iterative configuration interaction (iCI, an exact solver of full CI) with configuration selection for static correlation and…
Effective field theory provides a perturbative framework to study the evolution of cosmological large-scale structure. We investigate the underpinnings of this approach, and suggest new ways to compute correlation functions of cosmological…
Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics,…
This paper presents a comprehensive exposition of a spontaneous laser model for a resonant semi-classical system of radiation and ion cluster-solvated rotating water molecules, which have subtly variable moments of inertia. In this system,…
We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction…
The superpositional wave function oscillations for finite-time implementation of quantum algorithms modifies the desired interference required for quantum computing. We propose a scheme with trapped ultracold ion-pairs being qubits to…
Orbital optimization procedure is widely called in electronic structure simulation. To efficiently find the orbital optimization solution, we developed a new second order orbital optimization algorithm, co-iteration augmented Hessian (CIAH)…
We investigate the feasibility of extracting infinite volume scattering phase shift on quantum computers in a simple one-dimensional quantum mechanical model, using the formalism established in Ref.~\cite{Guo:2023ecc} that relates the…
Due to their rich level structure, molecules are well-suited for probing time variation of fundamental constants, precisely measuring parity violation and time-reversal non-invariance effects, studying quantum mechanical aspects of chemical…
Recent advancements in optical tweezers enable the trapping of arbitrary numbers of neutral atoms and molecules, even arrays of tweezers with variable geometry can be realized. These fascinating breakthroughs require novel full-dimensional…