An anisotropic pseudopotential arising in the context of collisions of two particles polarized by an external field is rigorously derived and its properties are investigated. Such a low-energy pseudopotential may be useful in describing collective properties of dilute quantum gases, such as molecules polarized by an electric field or metastable P2 atoms polarized by a magnetic field. The pseudo...

Even with modern computers, it is still not possible to solve the Schrodinger equation exactly for systems with more than a handful of electrons. For many systems, the deeply bound core electrons serve merely as placeholders and only a few valence electrons participate in the chemical process of interest. Pseudopotential theory takes advantage of this fact to reduce the dimensionality of a mult...

In the preceding paper, we presented an analytic reformulation of the Phillips-Kleinman (PK) pseudopotential theory. In the PK theory, the number of explicitly treated electronic degrees of freedom in a multielectron problem is reduced by forcing the wave functions of the few electrons of interest (the valence electrons) to be orthogonal to those of the remaining electrons (the core electrons);...

Articles you may be interested in Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations Theoretical investigation of the alkaline-earth dihydrides from relativistic all-electron, pseudopotential, and density-functional study The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH...

Analytic results for twoand three-centre integrals are derived for the truncated spherical-wave basis set designed for first-principles pseudopotential calculations within density-functional theory. These allow the overlap, kinetic energy and non-local pseudopotential matrix elements to be calculated efficiently and accurately. In particular, the scaling of the computational effort with maximum...

We present a method for constructing a scalar-relativistic pseudopotential that provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are self-consistently computed in the valence region at the exact all-electron scalar relativistic eigenvalues. This method improves transferability of the resulting pseudopote...

Quantum Monte Carlo methods provide in principle a highly accurate treatment of the many-body problem of the ground and excited states of condensed systems. In practice, however, uncontrolled errors such as those arising from the fixed-node and pseudopotential approximations can be problematic. We show that the accuracy of some quantum Monte Carlo calculations is limited by using available pseu...

2014 We have calculated the constant volume and the constant pressure phonon limited resistivity of sodium and potassium using a local, first principles pseudopotential. This kind of pseudopotential has been useful in the calculation of properties of aluminum and lithium. It is obtained from the induced electron density around an ion in the corresponding electron gas. From this pseudopotential ...

We consider the system of two interacting atoms confined in axially symmetric harmonic trap. Within the pseudopotential approximation, we solve the Schrödinger equation exactly, discussing the limits of quasi-oneand quasi-two-dimensional geometries. Finally, we discuss the application of an energy-dependent pseudopotential, which allows us to extend the validity of our results to the case of ti...