Related papers: Atomic forces from Dirac-Kohn-Sham equations: Impl…
We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…
Optical forces in dielectric structures are typically analyzed by utilizing either the Maxwell stress tensor or energy-based methods from which they can be derived by means of the eigenfrequencies and the effective refractive indices…
We present a scheme for the improved description of the long-range interatomic force constants in a more accurate way than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. Our…
The Transient Fluctuation Theorem is used to calibrate an Atomic Force Microscope by measuring the fluctuations of the work performed by a time dependent force applied between a collo{\"i}dal probe and the surface. From this measure one can…
The augmented Lagrangiam method (ALM), widely used in quantum chemistry constrained optimization problems, is applied in the context of the nuclear Density Functional Theory (DFT) in the self-consistent constrained Skyrme…
While there are a number of models that tackle the problem of calculating friction forces on the atomic level, providing a completely parameter-free approach remains a challenge. Here we present a quasi-static model to obtain an…
Atomic force microscopy (AFM) is a mechanical profiling technique that allows to image surfaces with atomic resolution. Recent progress in reducing the noise of this technique has led to a resolution level where previously undetectable…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
We derive a Dirac-like equation, the asymmetric Dirac equation, where particles and antiparticles sharing the same wave number have different energies and momenta. We show that this equation is Lorentz covariant under proper Lorentz…
The time-dependent density functional theory (TDDFT) provides a unified description of the structure and reaction. The linear approximation leads to the random-phase approximation (RPA) which is capable of describing a variety of collective…
We construct nuclear energy density functionals in terms of derivatives of densities up to sixth, next-to-next-to-next-to-leading order (N3LO). A phenomenological functional built in this way conforms to the ideas of the density matrix…
A new formulation of quantum mechanics based on differential commutator brackets is developed. We have found a wave equation representing the fermionic particle. In this formalism, the continuity equation mixes the Klein-Gordon and…
Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is…
A non-relativisitic nuclear density functional theory is constructed, not as usual, from an effective density dependent nucleon-nucleon force but directly introducing in the functional results from microscopic nuclear and neutron matter…
For many physical quantities, theory supplies weak- and strong-coupling expansions of the types $\sum a_n \alpha ^n$ and $ \alpha ^p\sum b_n (\alpha^{-2/q) ^n$, respectively. Either or both of these may have a zero radius of convergence. We…
We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…
The behavior of atomic H in a semi-bounded space $z \geq 0$ with the condition of "not going through" the boundary (the surface $z=0$) for the electronic wavefunction (WF) is considered. It is shown that in a wide range of "not going…
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…
We present a new code, RCF("Radiative-Collisional code based on FAC"), which is used to simulate steady-state plasmas under non local thermodynamic equilibrium condition, especially photoinization dominated plasmas. RCF takes almost all of…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…