Related papers: Tensor-optimized antisymmetrized molecular dynamic…
The ab initio no-core shell model (NCSM) is extended to include a realistic three-body interaction in calculations for p-shell nuclei. The NCSM formalism is reviewed and new features needed in calculations with three-body forces are…
Bohmian mechanics is an interpretation of quantum mechanics that describes the motion of quantum particles with an ensemble of deterministic trajectories. Several attempts have been made to utilize Bohmian trajectories as a computational…
Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem,…
Current quantum simulation experiments are starting to explore non-equilibrium many-body dynamics in previously inaccessible regimes in terms of system sizes and time scales. Therefore, the question emerges which observables are best suited…
Molecular dynamics simulations, an indispensable research tool in computational chemistry and materials science, consume a significant portion of the supercomputing cycles around the world. We focus on multi-body potentials and aim at…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
We present an architecture for the quantum simulation of many-body spin interactions based on ultracold polar molecules trapped in optical lattices. Our approach employs digital quantum simulation, i.e., the dynamics of the simulated system…
Understanding the many-body dynamics of isolated quantum systems is one of the central challenges in modern physics. To this end, the direct experimental realization of strongly correlated quantum systems allows one to gain insights into…
We present a variational Monte Carlo method that solves the nuclear many-body problem in the occupation number formalism exploiting an artificial neural network representation of the ground-state wave function. A memory-efficient version of…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron…
Since Mayer and Jensen employed the single-particle shell model to interpret the magic numbers, various microscopic nuclear models have been developed to study the nuclear force and structure. The confguration-interaction shell model…
It is often assumed that few- and many-body systems can be accurately described by considering only pairwise two-body interactions of the constituents. We illustrate that three- and higher-body forces enter naturally in effective field…
Free classical particles have well-defined momentum and position, while free quantum particles have well-defined momentum but a position fully delocalized over the sample volume. We develop a many-body formalism based on wave-packet…
The tensor optimized Fermi sphere (TOFS) method is applied first for the study of the property of nuclear matter using the Argonne V4' $NN$ potential. In the TOFS method, the correlated nuclear matter wave function is taken to be a…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
A modified version of the Multicluster Dynamic Model of nuclei is proposed to construct completely antisymmetrized wave functions of multicluster systems. An overlap kernel operator is introduced to renormalize the total wave function after…
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…
The description of structural and dynamical properties of nuclei starting from the fundamental interaction between nucleons has been a long-standing goal in nuclear physics. The ab initio No-Core Shell Model combined with the…
A common paradigm used in the construction of equations of state is to decompose the thermodynamics into a superposition of three terms: a static-lattice cold curve, a contribution from the thermal motion of the nuclei, and a contribution…