Related papers: Effective Passivant Pseudopotentials for semicondu…
For one-dimensional Schroedinger operators with complex-valued potentials, we construct pseudomodes corresponding to large pseudoeigenvalues. Our (non-semi-classical) approach results in substantial progress in achieving optimal conditions…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
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…
The $k \cdot p$ is a versatile technique that describes the semiconductor band structure in the vicinity of the bandgap. The technique can be extended to full Brillouin zone by including more coupled bands into consideration. For…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We propose a new type of effective densities via the potential distribution theorem. These densities are for the sake of enabling the mapping of the free energy of a uniform fluid onto that of a nonuniform fluid. The potential distribution…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
Depending on the behaviour of the complex-valued electromagnetic potential in the neighbourhood of infinity, pseudomodes of one-dimensional Dirac operators corresponding to large pseudoeigenvalues are constructed. This is a first systematic…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
The pseudomode method for open quantum systems, also known as the mesoscopic leads approach, consists in replacing a structured environment by a set of auxiliary "pseudomodes" subject to local damping that approximate the environment's…
The issue of quantum size effects of interactive electron-hole systems in spherical semiconductor quantum dots is put to question. A sharper theoretical approach is suggested based on a new pseudo-potential method. In this new setting,…
We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham…
We derive a zero-range pseudopotential that includes all possible terms up to sixth order in derivatives. Within the Hartree-Fock approximation, it gives the average energy that corresponds to a quasi-local nuclear Energy Density Functional…
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…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
Empirical Tight Binding (TB) methods are widely used in atomistic device simulations. Existing TB methods to passivate dangling bonds fall into two categories: 1) Method that explicitly includes passivation atoms is limited to passivation…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
Despite of its huge successes in vast amount of applications, the Kohn-Sham scheme of density functional theory (DFT-Kohn-Sham) has not been able to get reliable ionization potentials (IP) for semiconductors, due to self-interaction error…
The newly developed machine learning (ML) empirical pseudopotential (EP) method overcomes the poor transferability of the traditional EP method with the help of ML techniques while preserving its formal simplicity and computational…