Related papers: Dynamical pseudopotentials
A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
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…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
A gas of ultracold molecules interacting via the long-range dipolar potential offers a highly controlled environment in which to study strongly correlated phases. However, at particle coalescence the divergent $1/r^3$ dipolar potential and…
We classify possible types of pseudomoduli which arise when supersymmetry is dynamically broken in infrared-free low-energy theories. We show that, even if the pseudomoduli potential is generated only at higher loops, there is a regime…
The plasma-material interactions present in multiple fusion and propulsion concepts between the flow of plasma through a channel and a material wall drive the emission of secondary electrons. This emission is capable of altering the…
We consider the semiring of abstract finite dynamical systems up to isomorphism, with the operations of alternative and synchronous execution. We continue searching for efficient algorithms for solving polynomial equations of the form $P(X)…
The semi-empirical pseudopotential method (SEPM) has been widely applied to provide computational insights into the electronic structure, photophysics, and charge carrier dynamics of nanoscale materials. We present "DeepPseudopot", a…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging…
We introduce the pseudohole and heavy-pseudoparticle operator algebra that generates all Hubbard-chain eigenstates from a single reference vacuum. In addition to the pseudoholes already introduced for the description of the low-energy…
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…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…
We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic structure calculations. Our derivation applies to magnetic…
Multiple bases are presented for the conclusion that potentials are fundamental in electrodynamics, with electric and magnetic fields as quantities auxiliary to the scalar and vector potentials -- opposite to the conventional ordering. One…
We consider pseudogap effects for electrons interacting with gapless modes. We study both generic 1D semiconductors with acoustic phonons and incommensurate charge density waves. We calculate the subgap absorption as it can be observed by…
Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…