相关论文: A new and efficient implementation of CC3
We develop a new method to describe properties of truly open-shell nuclei. This method is based on single-reference coupled-cluster theory and the equation-of-motion method with extensions to nuclei with $A\pm 2$ nucleons outside a closed…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels, lies in their involvement in key electronic transitions…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…
The quantum simulation of quantum chemistry is a promising application of quantum computers. However, for N molecular orbitals, the $\mathcal{O}(N^4)$ gate complexity of performing Hamiltonian and unitary Coupled Cluster Trotter steps makes…
Configuration Interaction (CI) calculations on the ground state of the C atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
Vibronic interactions between nuclear motion and electronic states are critical for the accurate modeling of photochemistry. However, accurate simulations of fully quantum non-adiabatic dynamics are often prohibitively expensive for…
In this work, we propose a composite pulses scheme by modulating phases to achieve high fidelity population transfer in three-level systems. To circumvent the obstacle that not enough variables are exploited to eliminate the systematic…
In this work, we revisited the idea of using the coupled-cluster ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core hole states. Typical equation-of-motion (EOM) approaches…
In this paper, we present a parallel computing method for the coupled-cluster singles and doubles (CCSD) in periodic systems. The CCSD in periodic systems solves simultaneous equations for single-excitation and double-excitation amplitudes.…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…
We investigate quantum circuits built from arbitrary single-qubit operations combined with programmable all-to-all multiqubit entangling gates that are native to, among other systems, trapped-ion quantum computing platforms. We report a…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
We introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave function. Using a de-excitation operator that can be efficiently…
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…
We propose a pair of approximations that allows the leading order computational cost of contracting an infinite projected entangled-pair state (iPEPS) to be reduced from $\mathcal{O}(\chi^3D^6)$ to $\mathcal{O}(\chi^3D^3)$ when using a…
We describe in detail the application of four qubit cluster states, built on the simultaneous entanglement of two photons in the degrees of freedom of polarization and linear momentum, for the realization of a complete set of basic one-way…
Hybridizing different physical systems or degrees of freedom offers significant advantages for realizing practical, universal, scalable, and fault-tolerant quantum computation (FTQC). Here, we propose optical FTQC schemes with low squeezing…