Related papers: Quantum Defect Theory for Cold Chemistry with Prod…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
The multichannel quantum defect theory (MQDT) in combination with the frame transformation (FT) approach is applied to model the Fano-Feshbach resonances measured for $^{7}$Li$^{87}$Rb and $^{6}$Li$^{87}$Rb [Marzok {\it et al.} Phys. Rev. A…
We show that quantum interference-based coherent control is a highly efficient tool for tuning ultracold molecular collision dynamics, and is free from the limitations of commonly used methods that rely on external electromagnetic fields.…
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…
We review the equation of state of QCD matter at finite densities. We discuss the construction of the equation of state with net baryon number, electric charge, and strangeness using the results of lattice QCD simulations and hadron…
In this work quantum electrodynamics at T > 0 is considered. For this purpose we use thermo field dynamics and the causal approach to quantum field theory according to Epstein and Glaser, the latter being a rigorous method to avoid the…
The Continuum Discretized Coupled Channels (CDCC) method is a well established theory for direct nuclear reactions which includes breakup to all orders. Alternatively, the 3-body problem can be solved exactly within the Faddeev formalism…
We apply quantum defect theory to study low energy ground state atomic collisions including aligned dipole interactions such as those induced by an electric field. Our results show that coupled even ($l$) relative orbital angular momentum…
We report a study of cold charge-transfer (CT) collisions of Rb atoms with N$_2^+$ and O$_2^+$ ions in the mK regime using a dynamic ion-neutral hybrid trapping experiment. State- and collision-energy- dependent reaction rate coefficients…
Chemical reactions can be surprisingly efficient at ultracold temperatures ( < 1mK) due to the wave nature of atoms and molecules. The study of reactions in the ultracold regime is a new research frontier enabled by cooling and trapping…
In the ultracold gases of alkali-earth (like) atoms, a new type of Feshbach resonance, i.e., the orbital Feshbach resonance (OFR), has been proposed and experimentally observed in ultracold $^{173}$Yb atoms. When the OFR of the $^{173}$Yb…
We study the quantum discord (QD) and the classical correlations (CC) in a reference model for strongly correlated electrons, the one-dimensional bond-charge extended Hubbard model. We show that the comparison of QD and CC and of their…
We show that ultracold chemical reactions can be manipulated and controlled by using Rydberg-dressed interactions. Scattering in the ultracold regime is sensitive to long-range interactions, especially when weakly bound (or quasi-bound)…
The reaction between D$^+$ and H$_2$ plays an important role in astrochemistry at low temperatures and also serves as a prototype for simple ion-molecule reaction. Its ground $\tilde{X}~^1A^{\prime}$ state has a very small thermodynamic…
We develop a general quantum theory for reactive collisions involving power-law potentials (-1/r^n) valid from the ultracold up to the high-temperature limit. Our quantum defect framework extends the conventional capture models to include…
We have calculated quantum reactive and elastic cross-sections for D$^{+}+$ para-H$_2$($v$=0, $j$=0) $\rightarrow$ H$^+$ + HD collisons using the hyperspherical quantum reactive scattering method [Chem. Phys. Lett. 1990,169, 473]. The…
QM (quantum mechenics) and MM (molecular mechenics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construct a residual based a posteriori error indicator for QM/MM coupling approximations. We…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
Quantum Chromodynamics (QCD) is the fundamental theory of strong interactions. It describes the behavior of quarks and gluons which are the smallest known constituents of nuclear matter. The difficulties in solving the theory at low…