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The vibrational dynamics of adsorbate molecules in single-molecule junctions depend critically on the geometric structure and electronic interactions between molecule and substrate. Vibrations, excited mechanochemically or by external…
We derive nonlinear wave equations describing the propagation of slowly-varying wavepackets formed by topological valley-Hall edge states. We show that edge pulses break up even in the absence of spatial dispersion due to nonlinear…
Single MeV electrons subjected in vacuum to single high-intensity quadratically-chirped laser pulses are shown to gain multi-GeV energies. The laser pulses are modeled by finite-duration trapezoidal and $\cos^2$ pulse-shapes and the…
We measure spectrally and spatially resolved high-order harmonics generated in argon using chirped multi-cycle laser pulses. Using a stable, high-repetition rate laser we observe detailed interference structures in the far-field. The…
Slender structures immersed in a cross flow can experience vibrations induced by vortex shedding (VIV), which cause fatigue damage and other problems. VIV models in engineering use today tend to operate in the frequency domain. A time…
Some of us have recently reported in Science 321 232 (2008) vibrational cooling of translationally cold Cs_2 molecules into the lowest vibrational level v=0 of the singlet X 1Sigma_g ground electronic state. Starting from a sample of cold…
The measurement of vacuum polarisation effects, in particular vacuum birefringence, using combined optical and x-ray laser pulses is now actively pursued. Here we briefly examine the feasibility of two alternative setups. The first utilises…
Pulsars are rapidly spinning highly magnetised neutron stars. Their spin period is observed to decrease with time. An early analytical model for this process was the vacuum retarded dipole (VRD) by Deutsch (1955). This model assumes an…
Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling, into non-adiabatic molecular dynamics simulations. The…
Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum…
"Addition-by-subtraction" coupled cluster (CC) approaches provide a promising approach to treating the difficult strong correlation problem by simplifying the standard CC equations. In a separate vein, linearized CC methods have drawn…
The loss of quantum information due to interaction with external degrees of freedom, which is known as decoherence, remains one of the main obstacles for large-scale implementations of quantum computing. Accordingly, different measures are…
A new nine-dimensional (9D), \textit{ab initio} electric dipole moment surface (DMS) of methane in its ground electronic state is presented. The DMS is computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in…
Tunnel ionization of room-temperature D$_2$ in an ultrashort (12 femtosecond) near infra-red (800 nm) pump laser pulse excites a vibrational wavepacket in the D2+ ions; a rotational wavepacket is also excited in residual D2 molecules. Both…
Using numerical simulations of two-photon electronic absorption with femtosecond pulses in Na$_2$ we show that: i) it is possible to avoid the characteristic saturation or dumped Rabi oscillations in the yield of absorption by time-delaying…
We propose a general technique to retrieve the information of dipole-forbidden resonances in the autoionizing region. In the simulation, a helium atom is pumped by an isolated attosecond pulse in the extreme ultraviolet (EUV) combined with…
The vibrational relaxation of NO molecules scattering from an Au(111) surface has served as the focus of efforts to understand nonadiabatic energy transfer at metal-molecule interfaces. Experimental measurements and previous theoretical…
We present an approach for initiating and tracing ultra-fast electron dynamics in core-excited atoms, molecules and solids. The approach is based on stimulated resonant inelastic x-ray scattering induced by a single, chirped, broadband…
In many-body nonlinear systems with sufficient anharmonicity, a special kind of lattice vibrations, namely, Localized Anharmonic Vibrations (LAV) can be excited either thermally or by external triggering, in which the amplitude of atomic…
We study the dissociation dynamics of a diatomic molecule, modeled as a Morse oscillator, coupled to an optical cavity. In both classical and quantum dynamics simulations, a marked suppression of the dissociation probability is observed for…