Related papers: Range-Separated Hybrid Functional Pseudopotentials
Benchmark calculations are performed aiming to test the use of two different pseudo-state bases on the the Multiple Scattering expansion of the total Transition amplitude (MST) scattering framework. Calculated differential cross sections…
Bound states of the generalized spiked harmonic oscillator potential are calculated accurately by using the generalized pseudospectral method. Energy eigenvalues, various expectation values, radial densities are obtained through a…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
In this paper, using the generalized coupled pseudoforce model with driving elements, we develop a method to study the plasmon excitations and energy band structure in a plasmonic crystal. It is shown that the presence of the periodic ion…
Constant potential molecular dynamics simulation plays important role for applications of electrochemical systems, yet the calculation of charge fluctuation on electrodes remains a computational bottleneck. We propose a highly scalable,…
Surrogate modeling of costly mathematical models representing physical systems is challenging since it is typically not possible to create a large experimental design. Thus, it is beneficial to constrain the approximation to adhere to the…
Deregulation of energy markets, penetration of renewables, advanced metering capabilities, and the urge for situational awareness, all call for system-wide power system state estimation (PSSE). Implementing a centralized estimator though is…
We present a zero-range pseudopotential applicable for all partial wave interactions between neutral atoms. For p- and d-waves we derive effective pseudopotentials, which are useful for problems involving anisotropic external potentials.…
We study the low-energy properties of a truncated Haldane pseudopotential with maximal half filling, which describes a strongly correlated system of spinless bosons in a cylinder geometry. For this Hamiltonian with either open or periodic…
Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE and PBE0 are becoming computationally accessible, yet can…
The zero-range potential approach is extended for the description of situations where two-body scattering is resonant in arbitrary partial waves. The formalism generalizes the Fermi pseudopotential which can be used only for s-wave broad…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…
We present the results of calculations on bulk transition metals Rh, Pd, and Pt using the screened hybrid functional YS-PBE0 [F. Tran and P. Blaha, Phys. Rev. B \textbf{83}, 235118 (2011)]. The results for the equilibrium geometry are…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
We formulate the self-consistent separable random-phase-approximation (SRPA) method and specify it for Skyrme forces with pairing for the case of axially symmetric deformed nuclei. The factorization of the residual interaction allows to…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
While stochastic geometry provides a powerful framework for the analysis of cellular networks, standard Monte Carlo simulations often suffer from slow convergence due to the stochasticity of the infinite far-field. This work introduces the…
Integrated ultra-massive multiple-input multiple-output (UM-MIMO) and intelligent reflecting surface (IRS) systems are promising for 6G and beyond Terahertz (0.1-10 THz) communications, to effectively bypass the barriers of limited coverage…