Related papers: Ab initio atom-atom potentials using CamCASP: Many…
TurboGAP is a software package designed for efficient molecular dynamics simulations using Gaussian Approximation Potential (GAP) machine-learning interatomic potentials (MLIP). In this work, we enhance the capabilities of TurboGAP for…
Atom-based quantum simulators have had tremendous success in tackling challenging quantum many-body problems, owing to the precise and dynamical control that they provide over the systems' parameters. They are, however, often optimized to…
We use laser light shaped by a digital micro-mirror device to realize arbitrary optical dipole potentials for one-dimensional (1D) degenerate Bose gases of 87Rb trapped on an atom chip. Superposing optical and magnetic potentials combines…
In this contribution we are concerned with efficient model reduction for multiscale problems arising in lithium-ion battery modeling with spatially resolved porous electrodes. We present new results on the application of the reduced basis…
All-atom dynamics simulations are an indispensable quantitative tool in physics, chemistry, and materials science, but large systems and long simulation times remain challenging due to the trade-off between computational efficiency and…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Machine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio electronic structure methods. Here we evaluate the performances…
The quantum adiabatic theorem is a fundamental result in quantum mechanics, with a multitude of applications, both theoretical and practical. Here, we investigate the dynamics of adiabatic processes for quantum many-body systems %in detail…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
Theoretical investigations on electrorheological (ER) fluids usually rely on computer simulations. An initial approach for these studies would be the point-dipole (PD) approximation, which is known to err considerably when the particles…
We present a new simulation method to calculate the free energy and the chemical potential of hard particle systems. The method relies on the introduction of a parameter dependent potential to smoothly transform between the hard particle…
Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
This review gives a brief introduction to the chiral effective field theory of nuclear forces and atomic nuclei. We discuss the status of the nuclear Hamiltonian derived in this framework and some recent applications in few-nucleon systems.…
We study the convergence of a linear atomic cluster expansion (ACE) potential with respect to its basis functions, in terms of the effective two-body interactions of elemental Carbon and Silicon systems. We build ACE potentials with…
The recently developed iterated stockholder atoms (ISA) approach of Lillestolen and Wheatley (Chem. Commun. {\bf 2008}, 5909 (2008)) offers a powerful method for defining atoms in a molecule. However, the real-space algorithm is known to…
This contribution reviews a number of applications of the ab initio no-core shell model (NCSM) within nuclear physics and beyond. We will highlight a nuclear-structure study of the A = 12 isobar using a chiral NN + 3NF interaction. In the…
Ultracold atoms in optical lattices have proven to provide an extremely clean and controlled setting to explore quantum many-body phases of matter. Now, imaging of atoms in such lattice structures has reached the level of single-atom…
The interaction between two particles with shape or interaction anisotropy can be modeled using a pairwise potential energy function that depends on their relative position and orientation; however, this function is often challenging to…
We explore the zero-temperature behavior of an assembly of bosons interacting through a zero-range, attractive potential. Because the two-body interaction admits a bound state, the many-body model is best described by a Hamiltonian that…