Related papers: HORTENSIA, a program package for the simulation of…
Hamiltonian particle-based simulations of plasma dynamics are inherently computationally intensive, primarily due to the large number of particles required to obtain accurate solutions. This challenge becomes even more acute in many-query…
We introduce a new suite of radiation-hydrodynamical simulations of galaxy formation and reionization called Aurora. The Aurora simulations make use of a spatially adaptive radiative transfer technique that lets us accurately capture the…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
In this work, we report a new method to simulate active Brownian particles (ABPs) in molecular dynamics (MD) simulations. Immersed in a fluid, each ABP consists of a head particle and a spherical phantom region of fluid where the flagellum…
Nonadiabatic molecular dynamics occur in a wide range of chemical reactions and femtochemistry experiments involving electronically excited states. These dynamics are hard to treat numerically as the system's complexity increases and it is…
Photoionization using attosecond pulses can lead to the formation of coherent superpositions of the electronic states of the parent ion. However, ultrafast electron ejection triggers not only electronic but also nuclear dynamics---leading…
The coherent interaction with ultrashort light pulses is a powerful strategy for monitoring and controlling the dynamics of wave packets in all states of matter. As light presents an oscillation period of a few femtoseconds ($T=2.6$~fs in…
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal surfaces. Excited (hot) electrons can measurably affect…
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long lasting…
We present an efficient method for modeling the single and double ionization dynamics of the H$_2$ molecule in ultrashort intense laser fields. This method is based on a semi-analytical approach to calculate the time-dependent single and…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
Accurate computer simulations of the rotational dynamics of linear molecules solvated in He clusters indicate that the large-size (nano-droplet) regime is attained quickly for light rotors (HCN, CO) and slowly for heavy ones (OCS, N$_2$O,…
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…
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schr\"odinger observables for a molecular system with an electron spectral gap, in the limit of large ratio of nuclei and electron masses, without…
We demonstrate that periodic modulation of the nonlinearity coefficient in the discrete nonlinear Schr\"{o}dinger (DNLS) equation can strongly facilitate creation of traveling solitons in the lattice. We predict this possibility in an…
Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
The exact factorization (EF) approach to coupled electron-ion dynamics recasts the time-dependent molecular Schr\"odinger equation as two coupled equations, one for the nuclear wavefunction and one for the conditional electronic…
The alignment- and internuclear-distance dependent ionization of H$_2$ exposed to intense, ultrashort laser fields is studied by solving the time-dependent two-electron Schr\"odinger equation. In the regime of perturbative few-photon…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…