We present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the density matrix and the NGWFs are optimized with localization constraints. By taking advantage of localization, ONETEP is able to perform calculations including thousands of atoms with computational effort, which scales linearly with the number or atoms. The code has a large and diverse range of capabilities, explored in this paper, including different boundary conditions, various exchangecorrelation functionals (with and without exact exchange), finite electronic temperature methods for metallic systems, methods for strongly correlated systems, molecular dynamics, vibrational calculations, time-dependent DFT, electronic transport, core loss spectroscopy, implicit solvation, quantum mechanical (QM)/molecular mechanical and QM-in-QM embedding, density of states calculations, distributed multipole analysis, and methods for partitioning charges and interactions between fragments. Calculations with ONETEP provide unique insights into large and complex systems that require an accurate atomic-level description, ranging from biomolecular to chemical, to materials, and to physical problems, as we show with a small selection of illustrative examples. ONETEP has always aimed to be at the cutting edge of method and software developments, and it serves as a platform for developing new methods of electronic structure simulation. We therefore conclude by describing some of the challenges and directions for its future developments and applications.
We have studied the merging of two identical 4 He droplets at zero temperature, caused by their Van der Waals mutual attraction. During the early stages of the merging, density structures appear which closely match the experimental observations by Vicente et al. [J. Low Temp. Phys. 121, 627 (2000)]. When the droplets are merging, quantized vortex-antivortex ring pairs nucleate at the surface and annihilate inside the merged droplet producing a roton burst. We also observe the nucleation of quantized vortex-antivortex rings that wrap the droplet surface and remain localized on the surface until they eventually decay into short-wavelength surface waves. Analysis of the kinetic energy spectrum discloses the existence of a regime where turbulence caused by vortex interaction and annihilation is characterized by a Kolmogorov power law. This is followed by another regime where roton radiation -produced by vortex-antivortex annihilation-dominates, whose hallmark is a weak, turbulent surface dynamics. We suggest that similar processes might appear in superfluid helium droplets after they capture impurities or if they are produced by hydrodynamic instability of a liquid jet. Experiments on collisions between recently-discovered self-bound Bose-Einstein condensates should display a similar phenomenology.
Within density functional theory, we have studied the interplay between vortex arrays and capillary waves in spinning prolate 4 He droplets made of several thousand helium atoms. Surface capillary waves are ubiquitous in prolate superfluid 4 He droplets, and depending on the size and angular momentum of the droplet, they may coexist with vortex arrays. We have found that the equilibrium configuration of small prolate droplets is vortex free, evolving towards vortex hosting as the droplet size increases. This result is in agreement with a recent experiment [O'Connell et al., Phys. Rev. Lett. 124, 215301 (2020)] that disclosed that vortex arrays and capillary waves coexist in the equilibrium configuration of very large drops. In contrast to viscous droplets executing rigid-body rotation, the stability phase diagram of spinning 4 He droplets cannot be universally described in terms of dimensionless angular momentum and angular velocity variables: Instead, the rotational properties of superfluid helium droplets display a clear dependence on the droplet size and the number of vortices they host.
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