Related papers: An embedded-atom method model for liquid Co, Nb, Z…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is explored, in which parameters are embedded into a low-cost, low-level (LL) ab initio model and adjusted to obtain agreement…
The interpretation of optical conductivity in the normal and superconducting states is considered in the frame of the standard Isotropic Single wide Band (ISB) model using the theory proposed by Nam. The exact analytical inversion of the…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
The preparation of low-entropy starting conditions is a key requirement for many experiments involving neutral atoms. Here, we propose a method to autonomously assemble arbitrary spatial configurations of atoms within arrays of optical…
Ab-initio calculations for the structural properties of Zr-Nb alloys at different values of the niobium concentration are done at zero temperature. Different cases for Zr-Nb alloys with unit cells having BCC and HCP structures are…
Constructing accurate interatomic potential and overcoming the exponential growth of structural equilibration time are challenges to the atomistic investigations of the composition-dependent structure and dynamics during the vitrification…
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…
The room temperature structure of aluminum, copper and gold infinite nanowires is studied. The molecular dynamics simulation method and the same type of the embedded atom potentials made by Voter and coworkers are used. It was found that…
We develop a fast and accurate machine-learned interatomic potential for the Mo-Nb-Ta-V-W quinary system and use it to study segregation and defects in the body-centred cubic refractory high-entropy alloy MoNbTaVW. In the bulk alloy, we…
We present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
We propose a hybrid scheme that interpolates smoothly the Ziegler-Biersack-Littmark (ZBL) screened nuclear repulsion potential with a newly developed deep learning potential energy model. The resulting DP-ZBL model can not only provide…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a…
We construct a scheme for the preparation, pairwise entanglement via exchange interaction, manipulation, and measurement of individual group-II-like neutral atoms (Yb, Sr, etc.). Group-II-like atoms proffer important advantages over alkali…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…