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We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole periodic table and we present a complete table of pseudopotential…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
Atomic configurations of two or three Pd substituents on the Au(111) surface are investigated using the first-principles pseudopotential plane wave approach. Pd atoms are found to form second neighborhoods on PdAu(111). The Pd-d band…
The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials.…
Nanometer-scale surface chemistry limits the performance of SRF cavities and quantum circuits. We present an ab initio framework connecting DFT interfacial energetics with strong-coupling Eliashberg theory for capped Nb and Ta surfaces.…
We develop ultratransferable pseudopotentials for the contact interaction that are 100 times more accurate than contemporary approximations. The pseudopotential offers scattering properties very similar to the contact potential, has a…
A Coherent Potential Approximation is developed for s-wave and d-wave superconductivity in disordered systems. We show that the CPA formalism reproduces the standard pair-breaking formula, the self-consistent Born Approximation and the…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
We introduce a paradigm for accurate design of metasurfaces for intricate beam manipulation, implementing functionalities previously considered impossible to achieve with passive lossless elements. The key concept involves self-generation…
Based on a semi-empirical generalized Anderson-Newns model we construct a pseudo-particle description for electron emission due to de-excitation of metastable molecules at surfaces. The pseudo-particle approach allows us to treat resonant…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
We analyze d-wave resonances in atom-atom scattering in the presence of harmonic confinement by employing a higher partial wave pseudopotential. Analytical results for the scattering amplitude and transmission are obtained and compared to…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
We investigate the steady state properties of an active fluid modeled as an assembly of soft repulsive spheres subjected to Gaussian colored noise. Such a noise captures one of the salient aspects of active particles, namely the persistence…
Attention: this version-$2$ of the manuscript differs from its previously uploaded version-$1$ (arXiv:1112.6158v1) and subsequently published in 2012 J. Phys. B \textbf{45} 105102 only by a removed typo in Eq.(2) of version-$1$; there was…
It is shown that low Reynolds number fluid flows can cause suspended particles to respond as though they were in an equilibrium system with an effective potential. This general result follows naturally from the fact that different methods…
We calculate for the first time the static properties of the deuteron, within the framework of supersymmetric quantum mechanics, analytically. A new effective potential and its partner are derived from a superpotential so that all…
The sparse representation of signals defined on Euclidean domains has been successfully applied in signal processing. Bringing the power of sparse representations to non-regular domains is still a challenge, but promising approaches have…
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…