Related papers: Quantum Defect Theory for Cold Chemistry with Prod…
We present a unified formalism for describing chemical reaction rates of trapped, ultracold molecules. This formalism reduces the scattering to its essential features, namely, a propagation of the reactant molecules through a gauntlet of…
This is a review on recent developments of the continuum discretized coupled-channels method (CDCC) and its applications to nuclear physics, cosmology and astrophysics, and nuclear engineering. The theoretical foundation of CDCC is shown,…
We report on experimental multi-photon spectroscopy of a hybrid quantum system consisting of a superconducting phase qubit coherently coupled to an intrinsic two-level defect. We directly probe hybridized states of the combined qubit-defect…
We use the quantum threshold laws combined with a classical capture model to provide an analytical estimate of the chemical quenching cross sections and rate coefficients of two colliding particles at ultralow temperatures. We apply this…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
Fully understanding a chemical reaction on the quantum level is a long-standing goal in physics and chemistry. Experimental investigation of such state-to-state chemistry requires both the preparation of the reactants and the detection of…
Quantum error correction/detection (QEC/QED) and dynamical decoupling (DD) are tools for protecting quantum information. A natural goal is to combine them to outperform either approach alone. Such a benefit is not automatic: physical DD can…
Dynamical mean-field theory (DMFT) is one of the most widely-used methods to treat accurately electron correlation effects in ab-initio real material calculations. Many modern large-scale implementations of DMFT in electronic structure…
We use the time-independent quantum-mechanical formulation of reactive collisions in order to investigate the state-to-state $\mathrm{H}^+ + \mathrm{HD} \to \mathrm{D}^+ + \mathrm{H}_2$ chemical reaction. We compute cross sections for…
We present a general theory to treat periodic solids with quantum-chemistry methods. It relies on two main developments: 1) the modeling of a solid as a Clifford torus which is a torus that is both periodic and flat and 2) the introduction…
Collisions between ultracold calcium monohydroxide (CaOH) molecules are realized and studied. Inelastic collision rate constants are measured for CaOH prepared in ground and excited vibrational states, and the electric field dependence of…
The semiclassical method of Alder and Winther is generalized to study fusion reactions. As an illustration, we evaluate the fusion cross section in a schematic two-channel calculation. The results are shown to be in good agreement with…
The effect of long distance coherent tunneling (LDCT) on the charge and heat currents in serially coupled triple quantum dots (TQDs) connected to electrodes is illustrated by using a combination of the extended Hurbbard model and Anderson…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
We study two recently proposed equations of state (EOS) which are obtained from high temperature QCD, and show how they can be adapted to use them for making predictions for relativistic heavy ion collisions. The method involves extracting…
We show here that molecular resolution is inherently hybrid in terms of relative separation: If molecules are close to each other, they must be characterized by a fine-grained (geometrically detailed) model, yet if molecules are far from…
We develop a method to entangle neutral atoms using cold controlled collisions. We analyze this method in two particular set-ups: optical lattices and magnetic micro-traps. Both offer the possibility of performing certain multi-particle…
The ever-growing intersection of quantum electrodynamics (QED) and molecular processes has shown remarkable and unanticipated advancements in altering molecular properties and reactivity by exploiting light-matter couplings. In recent…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…