Related papers: Ab initio atom-atom potentials using CamCASP: Many…
Counterdiabatic (CD) driving presents a way of generating adiabatic dynamics at arbitrary pace, where excitations due to non-adiabaticity are exactly compensated by adding an auxiliary driving term to the Hamiltonian. While this CD term is…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
The current capacity of computers makes it possible to perform simulations of small systems with portable, explicit-solvent potentials achieving high degree of accuracy. However, simplified models must be employed to exploit the behaviour…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
Developing reliable interatomic potential models with quantified predictive accuracy is crucial for atomistic simulations. Commonly used potentials, such as those constructed through the embedded atom method (EAM), are derived from…
We present a technique for the dissipative preparation of highly entangled multiparticle states of atoms coupled to common oscillator modes. By combining local spontaneous emission with coherent couplings we engineer many-body dissipation…
In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We…
Estimating physical properties of quantum states from measurements is one of the most fundamental tasks in quantum science. In this work, we identify conditions on states under which it is possible to infer the expectation values of all…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
Particle-in-cell simulations are among the most essential tools for the modeling and optimization of laser-plasma accelerators, since they reproduce the physics from first principles. However, the high computational cost associated with…
We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as…
In this review chapter we focus on the many-body dynamics of cold polar molecules in the strongly interacting regime. In particular, we discuss a toolbox for engineering many-body Hamiltonians based on the manipulation of the electric…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
Programmable arrays of neutral Rydberg atoms are one of the leading platforms today for scalable quantum simulation and computation. In these systems, the dipole-dipole interactions between the individual atoms, or qubits, typically result…
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training strategies is possible for learned simulations of…
We are concerned with few-particle correlations in a fermionic system at finite temperature and density. Within the many-body Green functions formalism the description of correlations is provided by the Dyson equation approach that leads to…
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…
We apply a recently developed method, multicanonical algorithm, to the problem of tertiary structure prediction of peptides and proteins. As a simple example to test the effectiveness of the algorithm, Met-enkephalin is studied and the…