Related papers: Coarse-Grained Geometric Quantum Dynamics in the T…
Adequate simulation of non-adiabatic dynamics through conical intersection requires account for a non-trivial geometric phase (GP) emerging in electronic and nuclear wave-functions in the adiabatic representation. Popular mixed…
Overcoming the time scale limitations of atomistics can be achieved by switching from the state-space representation of Molecular Dynamics (MD) to a statistical-mechanics-based representation in phase space, where approximations such as…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…
A general framework is described which associates geometrical structures to any set of $D$ finite-dimensional hermitian matrices $X^a, \ a=1,...,D$. This framework generalizes and systematizes the well-known examples of fuzzy spaces, and…
Optimization with constraints is a typical problem in quantum physics and quantum information science that becomes especially challenging for high-dimensional systems and complex architectures like tensor networks. Here we use ideas of…
Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly-bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly-bound…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
Quantum Chromodynamics, the microscopic theory of strong interactions, has not yet been applied to the calculation of nuclear wave functions. However, it certainly provokes a number of specific questions and suggests the existence of novel…
Mesoscale phenomena -- involving a level of description between the finest atomistic scale and the macroscopic continuum -- can be studied by a variation on the usual atomistic-level molecular dynamics (MD) simulation technique. In…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
We suggest that the ultrarelativistic collisions of heavy ions provide the simplest situation for the study of strong interactions which can be understood from first principles and without any model assumptions about the microscopic…
Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…
The application of geometry to physics has provided us with new insightful information about many physical theories such as classical mechanics, general relativity, and quantum geometry (quantum gravity). The geometry also plays an…
We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete characterization of an electronically…
Density based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials, broader data-driven atomistic modelling and the…
Physics-based, atom-centered machine learning (ML) representations have been instrumental to the effective integration of ML within the atomistic simulation community. Many of these representations build off the idea of atoms as having…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
The quantum geometric tensor, composed of the quantum metric tensor and Berry curvature, fully encodes the parameter space geometry of a physical system. We first provide a formulation of the quantum geometrical tensor in the path integral…
Ultrafast electron diffraction and time-resolved serial crystallography are the basis of the ongoing revolution in capturing at the atomic level of detail the structural dynamics of molecules. However, most experiments employ the classical…