Related papers: Laser-induced electron localization in H$_2^+$: Mi…
We report successful implementation of the time-dependent second-order many-body perturbation theory using optimized orthonormal orbital functions called time-dependent optimized second-order many-body perturbation theory [TD-OMP2] to reach…
The ultrafast electronic and nuclear dynamics of H2 laser-induced double ionization is studied using a time-dependent wave packet approach that goes beyond the fixed nuclei approximation. The double ionization pathways are analyzed by…
In the paper the dynamic localization of charged particle (electron) in a quantum wire under the external non-uniform time-dependent electric field is considered. The electrons are trapped in a deep 'dynamic' quantum wells which are the…
Using time dependent density functional theory (TDDFT) we examine the energy, angular and time-resolved photoelectron spectra (TRPES) of ethylene in a pump-probe setup. To simulate TRPES we expose ethylene to an ultraviolet (UV) femtosecond…
Magnetic reconnection plays an important role in the release of magnetic energy and consequent energization of particles in collisionless plasmas. Energy transfer in collisionless magnetic reconnection is inherently a two-step process:…
Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects at atomic resolution, semi-classical…
Event shape observables have been widely used for precision QCD studies at various lepton and hadron colliders. We present the most accurate calculation of the transverse-energy-energy correlation event shape variable in deep-inelastic…
The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference between two states. To achieve this, TFEP…
This work presents novel discrete event-based simulation algorithms based on the Quantized State System (QSS) numerical methods. QSS provides attractive features for particle transportation processes, in particular a very efficient handling…
Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable…
A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses.…
In this paper we discuss the dynamics of charged particles in high-intensity laser fields in the context of the Frenet-Serret formalism, which describes the intrinsic geometry of particle worldlines. We find approximate relations for the…
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion \Delta Self-Consistent…
Modeling nonlinear spatiotemporal dynamical systems has primarily relied on partial differential equations (PDEs). However, the explicit formulation of PDEs for many underexplored processes, such as climate systems, biochemical reaction and…
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…