Related papers: Similarity Constrained CC2 for Efficient Coupled C…
We derive the crossing conditions at conical intersections between electronic states in coupled cluster theory, and show that if the coupled cluster Jacobian matrix is nondefective, two (three) independent conditions are correctly placed on…
Coupled cluster (CC) has established itself as a powerful theory to study correlated quantum many-body systems. Finite-temperature generalizations of CC theory have attracted considerable interest and have been shown to work as nicely as…
We generalize the coupled-cluster (CC) approach with singles, doubles, and the non-iterative treatment of triples termed $\Lambda$CCSD(T) to Hamiltonians containing three-body interactions. The resulting method and the underlying CC…
Deterministic simulations of the rate equations governing cluster dynamics in materials are limited by the number of equations to integrate. Stochastic simulations are limited by the high frequency of certain events. We propose a coupling…
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…
We study the square-lattice extended Hubbard model with on-site $U$ and nearest-neighbor $V$ interactions by exact diagonalization. We show that non-equilibrium quench dynamics can help determine the equilibrium phase transition boundaries,…
A cluster state cannot be a unique ground state of a two-body interacting Hamiltonian. Here, we propose the creation of a cluster state of logical qubits encoded in spin-1/2 particles by adiabatically weakening two-body interactions. The…
The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…
We investigate the accuracies of different coupled cluster levels in a finite model solid, the 14 electron spin-non-polarised uniform electron gas. For densities between $\mathrm{r}_\mathrm{s}$ = 0.5 $\mathrm{a}_\mathrm{0}$ and…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
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…
The Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Previous benchmarking work has demonstrated it to be highly…
We have presented the theory, implementation, and benchmark results for the one-electronic variant of spin-free exact two-component (SFX2C1e) linear response coupled cluster (LRCCSD) theory for static and dynamic polarizabilities of atoms…
Hybrid studies allow investigators to simultaneously study an intervention effectiveness outcome and an implementation research outcome. In particular, type 2 hybrid studies support research that places equal importance on both outcomes…
A realistic two-center shell model for fusion is proposed, which is based on two spherical Woods-Saxon potentials and the potential separable expansion method. This model describes the single-particle motion in a fusing system. A technique…
I introduce several simplified schemes for the approximation of the self-consistency condition of the dynamical cluster approximation. The applicability of the schemes is tested numerically using the fluctuation-exchange approximation as a…
This research examines the nonadiabatic dynamics of cyclobutanone after excitation into the n-3s Rydberg S2 state. It stems from our contribution to the Special Topic of the Journal of Chemical Physics to test the predictive capability of…
In this work it is described how to enhance and generalize the equivalent model (arXiv:0802.0421) of integrate-and-fire dynamics in order to treat any complex neuronal networks, especially those exibiting modular structure. It has been…
The coherent dynamics of bubble clusters in liquid are of fundamental and industrial importance and are elusive due to the complex interactions of disordered bubble oscillations. Here we introduce and demonstrate unsupervised learning of…
We study the equilibrium glassy behavior of a multimode random laser model with nonlinear four-body quenched disordered interactions and a global smoothed-cubic constraint on mode intensities. This constraint, which provides a more…