相关论文: Nonadiabaticity under compression in metastable ca…

Recently Rydberg atom-ion bound states have been observed using a high resolution ion microscope (Nature 605, 453 (2022)) and the corresponding vibrational dynamics has been spectroscopically analyzed. The atom-ion bond is created by an…

We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…

Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent…

We study a quantum Otto cycle that uses a 2-qubit working substance whose Hamiltonian does not commute with itself at different times during unitary strokes. We investigate how the cycle responds to the loss of quantum adiabaticity when…

Phase diagrams of fully ionized binary ionic mixtures are considered within the framework of the linear mixing formalism taking into account recent advances in understanding quantum one-component plasma thermodynamics. We have followed a…

Diamine-appended metal{organic frameworks (MOFs) of the form Mg2(dobpdc)(diamine)2 adsorb CO2 in a cooperative fashion, exhibiting an abrupt change in CO2 occupancy with pressure or temperature. This change is accompanied by hysteresis.…

We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…

We report here the results of Molecular Dynamics simulations of the drift mobility of negative oxygen ions in very dense neon gas in the supercritical phase. The simulations relatively well reproduce the trend of the experimental data. The…

The adiabatic Born-Oppenheimer approximation is considered to be a robust approach that very rarely breaks down. Consequently, it is predominantly utilized to address various electron-phonon properties in condensed matter physics. By…

The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry packages. The nuclear wavepackets are then…

We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we…

Rare nonadiabatic reactions are a key component of many important molecular processes but are challenging to capture with direct dynamical simulations. In this paper, we combine our recently developed mapping approach to surface hopping…

Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic…

We report filling-fraction dependent dielectric spectroscopy measurements on the relaxation dynamics of the rod-like nematogen 7CB condensed in 13 nm silica nanochannels. In the film-condensed regime, a slow interface relaxation dominates…

An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…

Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus…

Using a Coarse-grained Molecular Dynamics (CMD) approach we study the apparent nonlinear dynamics of water molecules filling/emptying carbon nanotubes as a function of system parameters. Different levels of the pore hydrophobicity give rise…

The breakdown of the adiabatic Born-Oppenheimer approximation is striking dynamical phenomenon, however, it occurs only in a handful of layered materials. Here, I show that adiabaticity breaks down in doped single-layer transition metal…

A new model that includes the time-dependent dynamics of the single-particle (s.p.) motion in conjunction with the macroscopic evolution of the system is proposed for describing the compound nucleus (CN) formation in fusion of heavy nuclei.…

We develop a gauge-invariant formalism for the study of density perturbations in a Friedmann-Robertson-Walker universe with multiple interacting fluids and/or scalar fields. We show how N scalar fields may be described by N kinetic fluids…