Related papers: High-momentum antisymmetrized molecular dynamics c…
Starting from a Huxley-type model for an agitated vibrational mode, we propose an embedding of standard active particle models in terms of two-temperature processes. One temperature refers to an ambient thermal bath, and the other…
The hypothesis of the relation between strong azimuthal correlations, known as alignment, in families of hadrons and photons observed in cosmic ray experiments and the selection procedure of the highest-energy particles together with the…
Hybrid kinetic-MHD models describe the interaction of an MHD bulk fluid with an ensemble of hot particles, which is described by a kinetic equation. When the Vlasov description is adopted for the energetic particles, different Vlasov-MHD…
In this paper, we explore the acceleration of tensor product operations in finite element methods, leveraging the computational power of the NVIDIA A100 GPU Tensor Cores. We provide an accessible overview of the necessary mathematical…
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…
We discuss how strongly interacting higher-order symmetry protected topological (HOSPT) phases can be characterized from the entanglement perspective: First, we introduce a topological many-body invariant which reveals the non-commutative…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
Intermediate energy (p,p$'$x) reaction is studied with antisymmetrized molecular dynamics (AMD) in the cases of $^{58}$Ni target with $E_p = 120$ MeV and $^{12}$C target with $E_p = $ 200 and 90 MeV. Angular distributions for various…
We study the extension of our translationally invariant treatment of few-body nuclear systems to include tensor forces and correlations. It is shown that a direct application of our method is not as successful for realistic V6 interactions…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
We present a study of photon statistics associated with high-order harmonic generation (HHG) involving one-mode and intermodal correlations of the high harmonic photons. The aim of the paper is to give insight into the nonclassical…
The hydrogen bond is usually described within the clamped nucleus approximation in which electronic and vibrational motions are considered separately. This approach leads to a double-well potential which facilitates proton tunnelling. In…
Radical pairs (also known as spin qubit pairs, electron-hole pairs) are transient reaction intermediates that are found and utilised in all areas of science. Radical pair spin dynamics simulations including all nuclear spins have been a…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this approach, we start from realistic two-nucleon or two- plus…
We have developed molecular dynamics codes for a short-range interaction potential that adopt both the flat-MPI and MPI/OpenMP hybrid parallelizations on the basis of a full domain decomposition strategy. Benchmark simulations involving up…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
In order to study the structure of excited states we perform a variational calculation after spin parity projection (VAP) within the framework of Antisymmetrized Molecular Dynamics (AMD). The framework is proven to be a new powerful…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
High transverse momentum (P_T) gamma-hadron correlations are currently being regarded as the 'golden channel' for the study of the medium produced in ultrarelativistic heavy ion collisions by means of hard probes. This is due to several…