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We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
This work proposes stochastic partial differential equations (SPDEs) as a practical tool to replicate clustering effects of more detailed particle-based dynamics. Inspired by membrane-mediated receptor dynamics on cell surfaces, we…
Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not correspond to physical observables, there…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
Ultrafast magnetization dynamics driven by ultrashort pump lasers is typically explained by changes in electronic populations and scattering pathways of excited conduction electrons. This conventional approach overlooks the fundamental role…
We calculate the high-harmonic generation (HHG) spectra, strong-field ionization, and time-dependent dipole-moment of Ne using explicitly time-dependent optimized second-order many-body perturbation method (TD-OMP2) where both orbitals and…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
In this work, we study in the framework of the so-called driven tight-binding chain (TBC) the issue of quantum unitary dynamics interspersed at random times with stochastic resets mimicking non-unitary evolution due to interactions with the…
Manipulating crystal structure and the corresponding electronic properties in quantum materials provides opportunities for the exploration of exotic physics and practical applications. Here, by ultrafast electron diffraction, structure…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes can in principle be simulated with various nonadiabatic…
The time-dependent Schrodinger equation (TDSE) is usually treated in real space in the textbook. However, it makes the numerical simulations of strong-field processes difficult due to the wide dispersion and fast oscillation of the electron…
Efficient and reliable identification and optimization of transition state structures is a longstanding challenge in computational chemistry. Popular chain-of-states methods require hundreds if not thousands of ab initio calculations to…
We study a continuous-space version of the totally asymmetric simple exclusion process (TASEP), consisting of interacting Brownian particles subject to a driving force in a periodic external potential. Particles are inserted at the leftmost…
We study non-classical pathways and quantum interference in enhanced ionisation of diatomic molecules in strong laser fields using machine learning techniques. Quantum interference provides a bridge, which facilitates intramolecular…
We make progress towards a 3D finite-element model for the magnetization of a high temperature superconductor (HTS): We suggest a method that takes into account demagnetisation effects and flux creep, while it neglects the effects…
The interaction of strong laser fields with matter intrinsically provides powerful tools to image transient dynamics with an extremely high spatiotemporal resolution. Here, we study strong-field ionisation of laser-aligned molecules and…
Spectral properties of the Hamiltonian function which characterizes a trapped ion are investigated. In order to study semiclassical dynamics of trapped ions, coherent state orbits are introduced as sub-manifolds of the quantum state space,…
Applying deep learning to investigate topological phase transitions (TPTs) becomes a useful method due to not only its ability to recognize patterns but also its statistical excellency to examine the amount of information carried by…