Related papers: Ultrafast effective multi-level atom method for pr…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
We present a new theoretical method to study a trapped gas of bosonic two-level atoms interacting with a single mode of a microwave cavity. This interaction is described by a trilinear Hamiltonian which is formally completely equivalent to…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
We describe an extension of the cosmological hydrodynamics code ENZO to include the self-consistent transport of ionizing radiation modeled in the flux-limited diffusion approximation. A novel feature of our algorithm is a coupled implicit…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
We develop and apply a new framework for reconstructing the ionization history during the epoch of recombination with combinations of cosmic microwave background (CMB), baryon acoustic oscillation (BAO) and supernova data. We find a wide…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
We introduce an evolutionary algorithm called recombinator-$k$-means for optimizing the highly non-convex kmeans problem. Its defining feature is that its crossover step involves all the members of the current generation, stochastically…
Efficient Monte Carlo (MC) sampling of many-body systems with long-range electrostatics is often limited by the cost of per-move energy-difference evaluation under periodic boundary conditions. We present DMK-MC, an accelerated MC method…
We evaluate the quantum resource requirements for ATP/metaphosphate hydrolysis, one of the most important reactions in all of biology with implications for metabolism, cellular signaling, and cancer therapeutics. In particular, we consider…
Multiqubit entanglement is an indispensable resource for quantum information science. In particular, the entanglement of photons is of conceptual interest due to its implications in measurement-based quantum computing, communication, and…
We present a new multi-dimensional radiation-hydrodynamics code for massive stellar core-collapse in full general relativity (GR). Employing an M1 analytical closure scheme, we solve spectral neutrino transport of the radiation energy and…
We perform a comprehensive analysis of complete fusion cross section data with the aim to derive, in a completely data-driven way, a model suitable to predict the integrated cross section of the fusion between light to medium mass nuclei at…
We present a general formalism for computing self-consistent, numerical solutions to the time-dependent radiative transfer equation in low velocity, multi-level ions undergoing radiative interactions. Recent studies of time-dependent…
Many large scale numerical simulations of astrophysical plasmas must also reproduce the hydrogen ionization and the resulting emission spectrum, in some cases quite accurately. We describe a compact model hydrogen atom that can be readily…
We introduce a variational quantum computing approach for quantum state reconstruction within a discretized logical framework, using experimental measurement data as input. By mapping the reconstruction cost function onto an Ising model,…
Planck has produced detailed all-sky observations over nine frequency bands between 30 and 857 GHz. These observations allow robust reconstruction of the primordial cosmic microwave background (CMB) temperature fluctuations over nearly the…
The atomic recombination process leads to a softening of the matter equation of state as reflected by a reduced generalized adiabatic index, with accompanying heat release. We study the effects of this recombination softening and reheating…
We introduce a novel and concise methodology to detect the parity of atomic and molecular orbitals based on photoelectron holography, which is more general than the existing schemes. It fully accounts for the Coulomb distortions of electron…