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The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…
We present an efficient theoretical model to simulate observables in the time-resolved coincident three-ion Coulomb explosion experiment of diiodomethane. The model employs two degrees of freedom to describe the C-I bond breaking and the…
Excitations of disordered systems such as glasses are of fundamental and practical interest but computationally very expensive to solve. Here we introduce a technique for modeling these excitations in an infinite disordered medium with a…
Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the…
The interrelationship between the non-Markovian stochastic Schr\"odinger equations and the corresponding non-Markovian master equations is investigated in the finite temperature regimes. We show that the general finite temperature…
We investigate the rectification of heat current carried by electrons through a double quantum dot (DQD) system under a temperature bias. The DQD can be realized by molecules such as suspended carbon nanotube and be described by the…
An improved formalism of the two-neutrino double-beta decay ($2\nu\beta\beta$-decay) rate is presented, which takes into account the dependence of energy denominators on lepton energies via the Taylor expansion. Till now, only the leading…
A new 1D divertor plasma code, SD1D, has been used to examine the role of recombination, radiation, and momentum exchange in detachment. Neither momentum or power losses by themselves are found to be sufficient to produce a reduction in…
Diborane (B$_2$H$_6$) is a promising molecular precursor for atomic precision p-type doping of silicon that has recently been experimentally demonstrated [T. {\v{S}}kere{\v{n}}, \textit{et al.,} Nature Electronics (2020)]. We use density…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of…
In order to overcome the shortcoming of nonconservation of nuclear momentum existing in the original $Q^2$-rescaling model(O$Q^2$RM) and avoid introducing nuclear shadowing factor, we proposed a double $Q^2$-rescaling model(D$Q^2$RM) for…
Collisional de-excitation rates of partially deuterated molecules are different from the fully hydrogenated species because of lowering of symmetry. We compute the collisional (de)excitation rates of ND2H by ground state para-H2, extending…
The 2.45 GHz plasma torch CO$_2\to$ CO + $\frac12$O$_2$ conversion experiment [F A D"Isa et al. Plasma Sources Sci. Technol., vol. 29 (2020) 105009] has been compared with thermo-chemical calculations. The 1.5D model of the…
The thermodynamical properties of heterogeneous DNA sequences are computed by path integral techniques applied to a nonlinear model Hamiltonian. The base pairs relative displacements are interpreted as time dependent paths whose amplitudes…
Modifications of baryon properties due to the restoration of the chiral symmetry in an external hot and dense baryon medium are investigated in an effective chiral quark-meson theory. The nucleon arises as a soliton of the Gell-Mann -…
The complete set of transport coefficients for two dimensional relativistic degenerate gases is derived within a relaxation approximation in kinetic theory, by considering both the particle and energy frames. A thorough comparison between…
For the first time, the energy diffusion approximation is confronted at the percent level with the exact numerical modeling of thermal decay of a metastable state. The latter is performed using the quasistationary decay rates resulting from…
A Discrete Boltzmann Model(DBM) based on the Shakhov model for detonation is proposed. Compared with the DBM based on the Bhatnagar-Gross-Krook (BGK) model, the current model has a flexible Prandtl numbers and consequently can be applied to…