相关论文: A mixed ultrasoft/normconserved pseudopotential sc…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is…
In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included materials with heavy elements, beyond the stable isotopes of…
We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Blaha potentials, in the planewave-pseudopotential…
Superconductivity is inevitably suppressed in reduced dimensionality. Questions of how thin superconducting wires or films can be before they lose their superconducting properties have important technological ramifications and go to the…
In the case of hyperbolic conservation laws, high-order methods, such as the classical DG method, experience the phenomenon of unwanted high-frequency oscillations in the vicinity of a shock. Shock-capturing methods such as artificial…
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we…
In contrast to conventional s-wave superconductivity, unconventional (e.g. p or d-wave) superconductivity is strongly suppressed even by relatively weak disorder. Upon approaching the superconductor-metal transition, the order parameter…
We investigate the phase behaviour of a two-dimensional colloidal model system of ultra-soft particles on a substrate which varies periodically along one spatial direction. Our calculations are based on mean-field density functional theory…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
The degradation of ultrathin oxide layers in the presence of a stress voltage is modeled in terms of two antagonist percolation processes taking place in a random resistor network. The resistance and leakage current fluctuations are studied…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
Approximate symmetries abound in Nature. If these symmetries are also spontaneously broken, the would-be Goldstone modes acquire a small mass, or inverse correlation length, and are referred to as pseudo-Goldstones. At nonzero temperature,…
Topological mechanics can realize soft modes in mechanical metamaterials in which the number of degrees of freedom for particle motion is finely balanced by the constraints provided by interparticle interactions. However, solid objects are…
Mixed-monotone systems are separable via a decomposition function into increasing and decreasing components, and this decomposition function allows for embedding the system dynamics in a higher-order monotone embedding system. Embedding the…
Solid-state programmable metallization cells have attracted considerable attention as memristive elements for Redox-based Resistive Random Access Memory (ReRAM) for low-power and low-voltage applications. In principle, liquid-state…
An intricate interplay between superconductivity, pseudogap and Mott transition, either bandwidth driven or doping driven, occurs in materials. Layered organic conductors and cuprates offer two prime examples. We provide a unified…
Mechanical metamaterials are engineered materials that gain their remarkable mechanical properties, such as negative Poisson's ratios, negative compressibility, phononic bandgaps, and topological phonon modes, from their structure rather…
We revisit the dissipative approach to producing and stabilizing spin-squeezed states of an ensemble of $N$ two-level systems, providing a detailed analysis of two surprising yet generic features of such protocols. The first is a…