Related papers: Molecular dynamics with time dependent quantum Mon…
The ionization dynamics of a hydrogen molecule, serving as a fundamental benchmark in quantum chemistry, is investigated within a comprehensive framework combining quantum electrodynamics and the Lindblad master equation. This approach…
A classical approximation to time dependent quantum mechanical scattering in the M\o{}ller formalism is presented. Numerically, our approach is similar to a standard Classical-Trajectory-Monte-Carlo calculation. Conceptually, however, our…
Quantum dynamics, typically expressed in the form of a time-dependent Schr\"odinger equation with a Hermitian Hamiltonian, is a natural application for quantum computing. However, when simulating quantum dynamics that involves the emission…
The three-body dynamics of the ionization of the atomic hydrogen by 30 keV antiproton impact has been investigated by calculation of fully differential cross sections (FDCS) using the classical trajectory Monte Carlo (CTMC) method. The…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
An analytical approach to quantum mechanical wave packet dynamics of laser-driven particles is presented. The time-dependent Schroedinger equation is solved for an electron exposed to a linearly polarized plane wave of arbitrary shape. The…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
Solving the time-dependent quantum many-body Schr\"odinger equation is a challenging task, especially for states at a finite temperature, where the environment affects the dynamics. Most existing approximating methods are designed to…
It is well-known that time-dependent Schr\"{o}dinger equation can only be exactly solvable in very rare cases, even for two-level quantum systems. Therefore, finding exact quantum dynamics under time-dependent Hamiltonian is not only of…
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like…
The two-dimensional electron-nuclear Schr\"odinger equation using soft-core Coulomb potentials has been a cornerstone for modeling and predicting the behavior of one-active-electron diatomic molecules, particularly for processes where both…
Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
Quantum Monte Carlo (QMC) methods are one of the most important tools for studying interacting quantum many-body systems. The vast majority of QMC calculations in interacting fermion systems require a constraint to control the sign problem.…
This Perspective focuses on the several overlaps between quantum algorithms and Monte Carlo methods in the domains of physics and chemistry. We will analyze the challenges and possibilities of integrating established quantum Monte Carlo…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…
We present a mixed quantum-classical approach to strong-field ionization - a semiclassical two-step model with quantum input. In this model the initial conditions for classical trajectories that simulate electron wave packet after…
Determining the dynamics of interacting integrable many-particle quantum systems at finite times after homogeneous quantum quenches is a long-standing challenge. We present a Monte Carlo sampling scheme that numerically evaluates the…