Related papers: Analysis of the Extended Coupled-Cluster Method in…
Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at…
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
Multiplicity results are proved for solutions both with positive and negative energy, as well as nonexistence results, of a generalized quasilinear Schr\"odinger potential free equation in the entire R^N involving a nonlinearity which…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
Rigorous quantum dynamics calculations provide essential insights into complex scattering phenomena across atomic and molecular physics, chemical reaction dynamics, and astrochemistry. However, the application of the gold-standard quantum…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
Recent developments in quantum physics make heavy use of so-called "quantum trajectories." Mathematically, this theory gives rise to "stochastic Schr\"odinger equations", that is, perturbation of Schr\"odinger-type equations under the form…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
Concurrent multiscale methods play an important role in modeling and simulating materials with defects, aiming to achieve the balance between accuracy and efficiency. Atomistic-to-continuum (a/c) coupling methods, a typical class of…
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…
We consider a coupled system of Schr\"odinger equations, arising in quantum mechanics via the so-called time-dependent self-consistent field method. Using Wigner transformation techniques we study the corresponding classical limit dynamics…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling properties of many-particle systems. In the present work we…
We apply the spectral element method to the determination of scattering and bound states of the multichannel Schr\"odinger equation. In our approach the reaction coordinate is discretized on a grid of points whereas the internal coordinates…
A cluster expansion is proposed, that applies to both continuous and discrete systems. The assumption for its convergence involves an extension of the neat Kotecky-Preiss criterion. Expressions and estimates for correlation functions are…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
We introduce a new augmented adaptation of the recently developed full coupled-cluster reduction (FCCR) with a second-order perturbative correction, abbreviated as FCCR(2). FCCR is a selected coupled-cluster expansion aimed at optimally…
The extension of the Rayleigh-Ritz variational principle to ensemble states $\rho_{\mathbf{w}}\equiv\sum_k w_k |\Psi_k\rangle \langle\Psi_k|$ with fixed weights $w_k$ lies ultimately at the heart of several recent methodological…