Related papers: Combining linear interpolation with extrapolation …
Machine-Learning Interatomic Potentials (MLIPs) have surged in popularity due to their promise of expanding the spatiotemporal scales possible for simulating molecules with high fidelity. The accuracy of any MLIP is dependent on the data…
A novel method combining the ensemble refinement by maximum entropy principle and the force field fitting approach is presented. Its formulation allows to continuously interpolate in between these two methods, which can thus be interpreted…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
Estimating the effective energy, $E_\text{eff}$ of a stationary probability distribution is a challenge for non-equilibrium steady states. Its solution could offer a novel framework for describing and analyzing non-equilibrium systems. In…
The dissociation of excited electron-hole pairs is a microscopic process that is fundamental to the performance of photovoltaic systems. For this process to be successful, the oppositely charged electron and hole must overcome an…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
Ensemble inequivalence has been previously displayed only for long-range interacting systems with non-extensive energy. In order to perform the thermodynamic limit, such systems require an unphysical, so-called, Kac rescaling of the…
Line intensity mapping (LIM) is rapidly emerging as a powerful technique to study galaxy formation and cosmology in the high-redshift Universe. We present LIM estimates of select spectral lines originating from the interstellar medium (ISM)…
Photogenerated excitonic ensembles confined in coupled GaAs quantum wells are probed by a complementary approach of emission spectroscopy and resonant inelastic light scattering. Lateral electrostatic trap geometries are used to create…
We introduce a new paradigm for finite and infinite strict-one-dimensional uniform electron gases. In this model, $n$ electrons are confined to a ring and interact via a bare Coulomb operator. In the high-density limit (small-$r_s$, where…
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require…
The non-monotonic behavior of the electron repulsion energy and the interelectronic distance, as a function of the internuclear separation, in the $^{3}\Pi_{u}$ excited state of the hydrogen molecule has been assessed by explicitly…
Collective charge density excitation spectra of both a spatially separated two-component quasi-one dimensional (1D) quantum plasma, as existing in a semiconductor double quantum wire structure, and a 1D homogeneous electron-hole plasma, as…
A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…
We present an extension of Alchemical Transfer Method (ATM) for the estimation of relative binding free energies of molecular complexes applicable to conventional as well as scaffold-hopping alchemical transformations. The method, named…
Double photoelectron emission from He atoms by intense laser pulses with a wave length of $394.5\,nm$ is computed for intensities $3.5 - 9.2\times 10^{14}W/cm^2$. Joint momentum distributions confirm the characteristics seen in classical…
We present a new code for solving the molecular and atomic excitation and radiation transfer problem in a molecular gas and predicting emergent spectra. This code works in arbitrary three dimensional geometry using unstructured Delaunay…