Related papers: Full Coupled-Cluster Reduction for Accurate Descri…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Numerical simulations of strongly correlated electron systems suffer from the notorious fermion sign problem which has prevented progress in understanding if systems like the Hubbard model display high-temperature superconductivity. Here we…
The aim of this paper is to develop an approach to obtain self-adjoint extensions of symmetric operators acting on anti-dual pairs. The main advantage of such a result is that it can be applied for structures not carrying a Hilbert space…
We develop a systematic cluster expansion for dilute systems in the highly dilute phase. We first apply it to the calculation of the entropy of the K-satisfiability problem in the satisfiable phase. We derive a series expansion in the…
We get compact expressions for the Baker--Campbell--Hausdorff series $Z = \log(\e^X \, \e^Y)$ in terms of right-nested commutators. The reduction in the number of terms originates from two facts: (i) we use as a starting point an explicit…
We establish the exponential clustering of correlation functions for the high-temperature Gibbs states of Bose-Hubbard type models. To overcome the technical difficulties arising from the unboundedness of bosonic operators, we develop the…
Weak-coupling expansions (conserving approximations) are carried out for the attractive Holstein and Hubbard models (on an infinite-dimensional hypercubic lattice) that include all bandstructure and vertex correction effects. Quantum…
We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the…
Correlation clustering is a widely studied framework for clustering based on pairwise similarity and dissimilarity scores, but its best approximation algorithms rely on impractical linear programming relaxations. We present faster…
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 present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation invariant functions, particularly with an eye to modelling…
We develop a novel cluster expansion for finite-spin lattice systems subject to multi-body quantum -- and, in particular, classical -- interactions. Our approach is based on the use of ``decoupling parameters", advocated by Park [34], which…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
Approximation of a tensor network by approximating (e.g., factorizing) one or more of its constituent tensors can be improved by canceling the leading-order error due to the constituents' approximation. The utility of such robust…
We describe a coupled cluster framework for coupled systems of electrons and phonons. Neutral and charged excitations are accessed via the equation-of-motion version of the theory. Benchmarks on the Hubbard-Holstein model allow us to assess…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
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 propose a hypergraph expansion which facilitates the direct treatment of quantum spin models with many-site interactions via perturbative linked cluster expansions. The main idea is to generate all relevant subclusters and sort them into…
An effective low-energy model describing magnetic properties of alkali-cluster-loaded sodalites is derived by {\em ab initio} downfolding. We start with constructing an extended Hubbard model for maximally localized Wannier functions. {\em…