Related papers: Combining Multilevel Hartree Fock and Multilevel C…
The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
We introduce a generalization of the quantum electrodynamic coupled cluster (QED-CC)wave function ansatz, to describe the strongly coupled light-matter system in an unpolarized optical Fabry-P\'erot cavity. This is achieved by explicitly…
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of various Moco model systems on structural relaxation and the…
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…
Altering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive. This originates mostly from the fact that accurately…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
We employ the exact factorization of a multi-component wavefunction to analyze the dynamics of interacting photons, electrons and nuclei. We consider physical situations emerging in the regime of strong coupling between light excitations…
A formalism based on the complex-scaling method is presented to solve the few particle scattering problem in configuration space using bound state techniques with trivial boundary conditions. Several applications to A=3,4 systems are…
Electron-positron clusters are studied using a quantum hydrodynamic model that includes Coulomb and exchange interactions. A variational Lagrangian method is used to determine their stationary and dynamical properties. The cluster static…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…
Photonic condensates are complex systems exhibiting phase transitions due to the interaction with their molecular environment. Given the macroscopic number of molecules that form a reservoir of excitations, numerical simulations are…
Establishing the hybrid entanglement among a growing number of matter and photonic quantum bits is necessary for the scalable quantum computation and long distance quantum communication. Here we demonstrate that charged excitonic complexes…
Recently the possibility of generating nonclassical polariton states by means of parametric scattering has been demonstrated. Excitonic polaritons propagate in a complex interacting environment and contain real electronic excitations…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The interaction between two $\Xi$-type three-level atoms and a single-mode cavity field in the intensity dependent coupling regime has been studied. Exact analytical solution of the wave function for the considered atoms-field system has…
We develop an exact computational method based on numerical X-propagators for solving polaron models with arbitrary nonlinear couplings of local vibration modes to the electron density and magnitude of the hopping amplitude. Our approach…