Related papers: Transcorrelated coupled cluster methods
The realization of effective Hamiltonians featuring many-body interactions beyond pairwise coupling would enable the quantum simulation of central models underpinning topological physics and quantum computation. We overcome crucial…
A new approach to the construction of difference schemes of any order for the many-body problem that preserves all its algebraic integrals is proposed. We introduced additional variables, namely, distances and reciprocal distances between…
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in importance and offer compelling advantages over traditional…
Convergence properties of the variational cluster approach with respect to the variational parameter space, cluster size, and boundary conditions of the reference system are investigated and discussed for bosonic many-body systems.…
Quantum cluster theories are a set of approaches for the theory of correlated and disordered lattice systems, which treat correlations within the cluster explicitly, and correlations at longer length scales either perturbatively or within a…
We propose a simple cluster-based method with application to calculations of Compton profile anisotropies of ice. The convergence of the method is checked with respect to Crystal95 results. Increasing both basis-set quality and cluster…
In this paper, a similarity-driven cluster merging method is proposed for unsuper-vised fuzzy clustering. The cluster merging method is used to resolve the problem of cluster validation. Starting with an overspecified number of clusters in…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC method is well handled with a block-Davidson…
We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…
Renormalization of Hamiltonian field theory is usually a rather painful algebraic or numerical exercise. By combining a method based on the coupled cluster method, analysed in detail by Suzuki and Okamoto, with a Wilsonian approach to…
Introducing low-energy effective Hamiltonians is usual to grasp most correlations in quantum many-body problems. For instance, such effective Hamiltonians can be treated at the mean-field level to reproduce some physical properties of…
This work presents precise calculations of important electromagnetic transition amplitudes along with detail of their many-body correlations using relativistic coupled cluster method. Studies of hyperfine interaction constants, useful for…
The failures of single-reference coupled cluster for strongly correlated many-body systems is flagged at the mean-field level by the spontaneous breaking of one or more physical symmetries of the Hamiltonian. Restoring the symmetry of the…
In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
It has become increasingly feasible to use quantum Monte Carlo (QMC) methods to study correlated fermion systems for realistic Hamiltonians. We give a summary of these techniques targeted at researchers in the field of correlated electrons,…
Standard analytical construction of the many-body wave function of interacting particles in one dimension, beyond mean-field theory, is based on the Jastrow approach. The many-body interacting ground state is build up from the ground state…
We extend to the spatial case a technique of integration of the close encounters formulated by Tullio Levi-Civita for the planar restricted three-body problem. We consider the Hamiltonian introduced in the Kustaanheimo-Stiefel…
Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. \.Zuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. {\bf…