相关论文: Ab initio quantum dynamics using coupled-cluster
The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…
The mathematical foundation of the so-called extended coupled-cluster method for the solution of the many-fermion Schr\"odinger equation is here developed. We prove an existence and uniqueness result, both in the full infinite-dimensional…
We show that it is possible to clone quantum states to arbitrary accuracy in the presence of a Deutschian closed timelike curve (D-CTC), with a fidelity converging to one in the limit as the dimension of the CTC system becomes large---thus…
Computational fluid dynamics (CFD) is a cornerstone of classical scientific computing, and there is growing interest in whether quantum computers can accelerate such simulations. To date, the existing proposals for fault-tolerant quantum…
Three fully variational formulations of the complete-active space coupled-cluster (CASCC) method are derived. The formulations include the ability to approximate the model vectors by smooth manifolds, thereby opening up the possibility for…
It is known that a party with access to a Deutschian closed timelike curve (D-CTC) can perfectly distinguish multiple non-orthogonal quantum states. In this paper, we propose a practical method for discriminating multiple non-orthogonal…
Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theory is the most successful method for…
$Circuit~ Complexity$, a well known computational technique has recently become the backbone of the physics community to probe the chaotic behaviour and random quantum fluctuations of quantum fields. This paper is devoted to the study of…
An implementation of the coupled-cluster single- and double excitations (CCSD) method on two-dimensional quantum dots is presented. Advantages and limitations are studied through comparison with other high accuracy approaches for two to…
Clustering methods seek to partition data such that elements are more similar to elements in the same cluster than to elements in different clusters. The main challenge in this task is the lack of a unified definition of a cluster,…
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 develop strong-coupling series expansion methods to study two-particle spectra of quantum lattice models. At the heart of the method lies the calculation of an effective Hamiltonian in the two-particle subspace. We explicitly consider an…
We investigate the emergence of quantum complexity and chaos in doped Clifford circuits acting on qudits of odd prime dimension $d$. Using doped Clifford Weingarten calculus and a replica tensor network formalism, we derive exact results…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems, it usually fails in the presence of static or strong correlation. This failure is…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
In this paper, we discuss extending the sub-system embedding sub-algebra coupled cluster (SESCC) formalism and the double unitary coupled cluster (DUCC) Ansatz to the time domain. An important part of the analysis is associated with proving…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
Quantum confinement is studied by numerically solving time-dependent Schr\"odinger equation. An imaginary-time evolution technique is employed in conjunction with the minimization of an expectation value, to reach the global minimum.…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…