相关论文: Size-consistent implementation of Hamiltonian simu…
Utilizing the sparsity of the electronic structure problem, fragmentation methods have been researched for decades with great success, pushing the limits of ab initio quantum chemistry ever further. Recently, this set of methods was…
A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the…
In this paper, we propose a general analysis framework for inexact power iteration, which can be used to efficiently solve high dimensional eigenvalue problems arising from quantum many-body problems. Under the proposed framework, we…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…
Estimating the dimension of an Hilbert space is an important component of quantum system identification. In quantum technologies, the dimension of a quantum system (or its corresponding accessible Hilbert space) is an important resource, as…
One bottleneck of quantum Monte Carlo (QMC) simulation of strongly correlated electron systems lies at the scaling relation of computational complexity with respect to the system sizes. For generic lattice models of interacting fermions,…
The Configuration Interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e+Be, e+Mg, e+Ca and e+Sr. These calculations were carried out in orbital spaces containing about…
Finite size scaling for the Schr\"{o}dinger equation is a systematic approach to calculate the quantum critical parameters for a given Hamiltonian. This approach has been shown to give very accurate results for critical parameters by using…
Quantum Hamiltonian identification is important for characterizing the dynamics of quantum systems, calibrating quantum devices and achieving precise quantum control. In this paper, an effective two-step optimization (TSO) quantum…
The simulation of quantum systems has been a key aim of quantum technologies for decades, and the generalisation to open systems is necessary to include physically realistic systems. We introduce an approach for quantum simulations of open…
With the fast development of quantum technology, the sizes of both digital and analog quantum systems increase drastically. In order to have better control and understanding of the quantum hardware, an important task is to characterize the…
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 generalized Bose-Hubbard model in a two-mode approximation is applied to study the rotational dynamics of a direct-current atomtronic quantum interference device. Modified values of on-site interaction and pair-tunneling parameters of the…
We develop and implement a method for modeling decoherence processes on an N-dimensional quantum system that requires only an $N^2$-dimensional quantum environment and random classical fields. This model offers the advantage that it may be…
We study the macroscopic behavior of chemical reactions modeled as random time-changed Poisson processes on discrete state spaces. Using the WKB reformulation, the backward equation of the rescaled process leads to a discrete…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The…
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT)…
We propose an efficient deterministic method to calculate the full configuration interaction (FCI) ground state energy. This method leverages the sparseness of the Lanczos basis vectors that span the Krylov subspace associated with the…