Related papers: A Reduced Cost Four-Component Relativistic Unitary…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
The atomistic-to-continuum (a/c) coupling methods, also known as the quasicontinuum (QC) methods, are a important class of concurrent multisacle methods for modeling and simulating materials with defects. The a/c methods aim to balance the…
A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamiltonian augmented with atomic-mean-field spin-orbit integrals…
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…
The coupled-cluster method is applied to the spin-1/2 antiferromagnetic XXZ model on a square lattice by employing an approximation which contains two-body long-range correlations and high-order four-body local correlations. Improvement is…
Strongly coupled quantum field theories in $(1+1)$ dimensions are notoriously hard to solve non-perturbatively. Variational methods, despite their success for quantum many-body physics on the lattice, have long lacked a natural ansatz…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
Linear response (LR) is an important tool in the computational chemist's toolbox. It is therefore no surprise that the emergence of quantum computers has led to a quantum version, quantum LR (qLR). However, the current quantum era of…
Adapting a veritable many-body method to a system of non-interacting particles (NIP), while being trivial from a physical point of view, can be of interest with regard to methodological aspects. In this article we study the NIP versions of…
The variational quantum eigensolver is one of the most promising algorithms for near-term quantum computers. It has the potential to solve quantum chemistry problems involving strongly correlated electrons, which are otherwise difficult to…
We study the combination of orbital-optimized density cumulant theory and a new parameterization of the reduced density matrices in which the variables are the particle-hole cumulant elements. We call this combination O$\lambda$DCT. We find…
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on…
This paper explores the problem of clustering ensemble, which aims to combine multiple base clusterings to produce better performance than that of the individual one. The existing clustering ensemble methods generally construct a…
We illustrate how the systematic inclusion of multi-spin correlations of the quantum spin-lattice systems can be efficiently implemented within the framework of the coupled-cluster method by examining the ground-state properties of both the…
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the…
We propose an approach to approximately implement the variational coupled cluster (VCC) theory on quantum computers, which struggles with exponential scaling of computational costs on classical computers. To this end, we employ expanding…
We prove clustering estimates for the truncated correlations, i.e., cumulants of an unbounded spin system on the lattice. We provide a unified treatment, based on cluster expansion techniques, of four different regimes: large mass, small…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
We extend the variational cluster approach to deal with strongly correlated lattice bosons in the superfluid phase. To this end, we reformulate the approach within a pseudoparticle formalism, whereby cluster excitations are described by…
Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from either a four-, two-, or one-component mean-field calculation.…