Related papers: Complex Ground-State and Excitation Energies in Co…
The coupling of non-Hermitian PT-symmetric Hamiltonians to standard Hermitian Hamiltonians, each of which individually has a real energy spectrum, is explored by means of a number of soluble models. It is found that in all cases the energy…
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian matrix in combination with CC…
The exploration of the root structure of coupled cluster equations holds both foundational and practical significance for computational quantum chemistry. This study provides insight into the intricate root structures of these non-linear…
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…
In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelian point group symmetries. This issue originates from the…
The coupled cluster method (CCM) has previously been applied to study the ground- and excited-state properties of many different types of frustrated and unfrustrated quantum spin systems. A common feature in the application of the CCM is to…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
Sturmian eigenstates specified by stationary scattering boundary conditions are particularly useful in contexts such as forming simple separable two nucleon t matrices, and are determined via solution of generalised eigenvalue equation…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
The work presents a simple formalism which proposes an estimate of the ground state energy from a single reference function. It is based on a perturbative expansion but leads to non linear coupled equations. It can be viewed as well as a…
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…
Quantum physics is generally concerned with real eigenvalues due to the unitarity of time evolution. With the introduction of $\mathcal{PT}$ symmetry, a widely accepted consensus is that, even if the Hamiltonian of the system is not…
When electron correlations are important it is often necessary to use numerical methods to solve the Hamiltonian for a finite system (cluster) "exactly". Unfortunately, such methods are restricted to small systems. We propose to combine the…
Entanglement in the ground state of a many-body quantum system may arise when the local terms in the system Hamiltonian fail to commute with the interaction terms in the Hamiltonian. We quantify this phenomenon, demonstrating an analogy…
We consider non-Hermitian tight-binding one-dimensional Hamiltonians and show that imposing a certain symmetry causes all eigenvalues to pair up and the corresponding eigenstates to coalesce in pairs. This Pairwise Coalescence (PC) is an…
The coupled cluster or exp S form of the eigenvalue problem for lattice Hamiltonian QCD (without quarks) is investigated. A new construction prescription is given for the calculation of the relevant coupled cluster matrix elements with…
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…
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)…
We consider a fermionic system for which there exist a single-reference configuration-interaction (CI) expansion of the ground state wave function that converges, albeit not necessarily rapidly, with respect to excitation number. We show…
Single reference coupled-cluster (CC) methods for electronic excitation are based on a biorthogonal representation (bCC) of the (shifted) Hamiltonian in terms of excited CC states, also referred to as correlated excited (CE) states, and an…