Related papers: Analysis of the Extended Coupled-Cluster Method in…
A methodology for handling block-to-block coupling of nonconforming, multiblock summation-by-parts finite difference methods is proposed. The coupling is based on the construction of projection operators that move a finite difference grid…
Broyden's method, widely used in quantum chemistry electronic-structure calculations for the numerical solution of nonlinear equations in many variables, is applied in the context of the nuclear many-body problem. Examples include the…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
For the first time, the general nonlinear Schr\"odinger equation is investigated, in which the chromatic dispersion and potential are specified by two arbitrary functions. The equation in question is a natural generalization of a wide class…
We recently developed a scheme to use low-cost calculations to find a single twist angle where the couple cluster doubles energy of a single calculation matches the twist-averaged coupled cluster doubles energy in a finite unit cell. We…
In this paper we extend the rank-reduced coupled-cluster formalism to the calculation of non-iterative energy corrections due to quadruple excitations. There are two major components of the proposed formalism. The first is an approximate…
In this paper, we have developed a unitary variant of a double exponential coupled cluster theory, which is capable of mimicking the effects of connected excitations of arbitrarily high rank, using only rank-one and rank-two parametrization…
In this paper we suggest a new approach for the multichannel Coulomb scattering problem. The Schr\"{o}dinger equation for the problem is reformulated in the form of a set of inhomogeneous equations with a finite-range driving term. The…
A full coupled-cluster expansion suitable for sparse algebraic operations is developed by expanding the commutators of the Baker-Campbell-Hausdorff series explicitly for cluster operators in binary representations. A full coupled-cluster…
The phase transition present in the linear-chain and square-lattice cases of the transverse Ising model is examined. The extended coupled cluster method (ECCM) can describe both sides of the phase transition with a unified approach. The…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
This work is concerned with a coupled system of focusing nonlinear Schr\"odinger equations involving general power-type nonlinearities in the energy-critical setting for dimensions $3\leq d\leq 5$ in the radial setting. Our aim is to…
The Hamiltonian eigenvalue problem for bound states of a quantum field theory is formulated in terms of Dirac's light-front coordinates and then approximated by the exponential-operator technique of the standard coupled-cluster method. This…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
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…
We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Ortner and Van Koten (manuscript) to derive optimal…
The goal of this paper is to calculate bound, resonant and scattering states in the coupled-channel formalism without relying on the boundary conditions at large distances. The coupled-channel solution is expanded in eigenchannel bases i.e.…
We give a rigorous proof for the existence of a finite-energy, self-similar solution to the focusing cubic Schr\"odinger equation in three spatial dimensions. The proof is computer-assisted and relies on a fixed point argument that shows…
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…