Related papers: Multi-reference coupled cluster theory using the n…
Based on the self-energy-functional approach proposed recently [M. Potthoff, Eur. Phys. J. B 32, 429 (2003)], we present an extension of the cluster-perturbation theory to systems with spontaneously broken symmetry. Our method applies to…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…
We present a clustering method and provide a theoretical analysis and an explanation to a phenomenon encountered in the applied statistical literature since the 1990's. This phenomenon is the natural adaptability of the order when using a…
We study the application of various forms of the coupled cluster method to systems with paired fermions. The novel element of the analysis is the study of the breaking and eventual restoration of particle number in the CCM variants. We…
We propose a descriptor for molecular electronic structure that is based solely on the one- and two-electron integrals but is translationally, rotationally, and unitarily invariant. Then, directly exploiting size consistency, we train and…
We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allows for the exact response properties of correlated…
Families of mixtures of multivariate power exponential (MPE) distributions have been previously introduced and shown to be competitive for cluster analysis in comparison to other elliptical mixtures including mixtures of Gaussian…
Finding the conditions that foster synchronization in networked oscillatory systems is critical to understanding a wide range of biological and mechanical systems. However, the conditions proved in the literature for synchronization in…
The coupling of a quantum system to an environment leads generally to decoherence, and it is detrimental to quantum correlations within the system itself. Yet some forms of quantum correlations can be robust to the presence of an…
Correlation clustering is a flexible framework for partitioning data based solely on pairwise similarity or dissimilarity information, without requiring the number of clusters as input. However, in many practical scenarios, these pairwise…
The Coupled-Cluster theory is one of the most successful high precision methods used to solve the stationary Schr\"odinger equation. In this article, we address the mathematical foundation of this theory with focus on the advances made in…
The excitation of the spin degrees of freedom of an adsorbed atom by tunneling electrons is computed using a strong coupling theory. The excitation process is shown to be a sudden switch between the initial state determined by the…
We present an implementation of a perturbative triples correction for the coupled cluster ansatz including single and double excitations based on the transcorrelated Hamiltonian. Transcorrelation introduces explicit electron correlation in…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
The distinguishable cluster approximation applied to coupled cluster doubles equations greatly improves absolute and relative energies. We apply the same approximation to the triples equations and demonstrate that it can also improve…
We present precise values of electric polarizabilities for the ground state of Zn due to second-order dipole and quadrupole interactions, and due to third-order dipole-quadrupole interactions. These quantities are evaluated in the linear…
Spin Hamiltonians, like the Heisenberg model, are used to describe magnetic properties of exchange-coupled molecules and solids. For finite clusters, physical quantities such as heat capacities, magnetic susceptibilities or…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…