Related papers: A Laboratory Frame Density Matrix for Ultrafast Qu…
Ultracold molecules confined in optical lattices or tweezer traps can be used to process quantum information and simulate the behaviour of many-body quantum systems. Molecules offer several advantages for these applications. They have a…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
We investigate the influence of thermally activated internal molecular dynamics on the phase shifts of matter waves inside a molecule interferometer. While de Broglie physics generally describes only the center-of-mass motion of a quantum…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
Employing a recently developed method that is numerically accurate within a model space simulating the real-time dynamics of few-body systems interacting with macroscopic environmental quantum fields, we analyze the full dynamics of an…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
We discuss three different aspects of the quantum dynamics of bio-molecular systems and more generally complex networks in the presence of strongly coupled environments. Firstly, we make a case for the systematic study of fundamental…
We study the quantum dynamics of a material wavepacket bouncing off a modulated atomic mirror in the presence of a gravitational field. We find the occurrence of coherent accelerated dynamics for atoms beyond the familiar regime of…
Understanding and controlling interactions of ultracold molecules is a cornerstone of quantum chemistry. While the laboratory creation of degenerate molecular gases comprised of bosonic atoms has unlocked powerful new platforms for quantum…
Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum mechanical (QM) modeling of biochemical systems that have…
Chemical space which encompasses all stable compounds is unfathomably large and its dimension scales linearly with the number of atoms considered. The success of machine learning methods suggests that many physical quantities exhibit…
We clarify different definitions of the density matrix by proposing the use of different names, the full density matrix for a single-closed quantum system, the compressed density matrix for the averaged single molecule state from an…
The formalism of the particle dynamics in the space-time, where motion of free particles is primordially stochastic, is considered. The conventional dynamic formalism, obtained for the space-time, where the motion of free particles is…
Revealing possible long-living coherence in ultrafast processes allows detecting genuine quantum mechanical effects in molecules. To investigate such effects from a quantum chemistry perspective, we have developed a method for simulating…
Time-resolved investigations of ultrafast electronic and molecular dynamics were not possible until recently. The typical time scale of these processes is in the picosecond to attosecond realm. The tremendous technological progress in…
Electric field-assisted chemistry has attracted much attention in recent years, particularly in the context of oriented external electric fields for controlling molecular structure and reactivity. Such fields have been explored in a wide…
The model quantum system of fermions in a one dimensional harmonic oscillator potential is investigated by a molecular dynamics method at constant temperature. Although in quantum mechanics the equipartition theorem cannot be used like in…
To fully understand, analyze, and determine the behavior of dynamical systems, it is crucial to identify their intrinsic modal coordinates. In nonlinear dynamical systems, this task is challenging as the modal transformation based on the…
The transport of ultra-cold atoms in magneto-optical potentials provides a clean setting in which to investigate the distinct predictions of classical versus quantum dynamics for a system with coupled degrees of freedom. In this system,…
The problem of a driven quantum system coupled to a bath and coherently driven is usually treated using either of two approaches: Employing the common secular approximation in the lab frame (as usually done in the context of atomic physics)…