Related papers: A new multi-center approach to the exchange-correl…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
We propose a new ab initio method designed for the accurate calculation of effective exchange integrals between atoms with numerous open-shells. This method applies to ferromagnetic as well as antiferromagnetic exchange, direct or…
A theory is presented for a novel recursion method for O(N) ab initio tight-binding calculations. A long-standing problem of generalizing the recursion method to a non-orthogonal basis, which is a crucial step to make the recursion method…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for light elements up to chlorine, but relatively…
We have theoretically studied the G-center in bulk silicon material using the empirical tight-binding model for calculations of unfolded band structures with configuration interaction correction for the exciton at $\Gamma$ point of the…
Relative free energy calculations are now widely used in academia and industry, but the accuracy is often limited by poor sampling of the complexes conformational ensemble. To address this, we have developed a novel method termed…
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…
The theory of heavy ion single charge exchange reactions is reformulated. In momentum space the reaction amplitude factorizes into a product of projectile and target transition form factors, folded with the nucleon-nucleon isovector…
The recently proposed pair-interaction model is applied to study a series of refractory high entropy alloys. The results demonstrate the simplicity, robustness, and high accuracy of this model in predicting the configuration energies of…
We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…
In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…
We calculate the exchange coupling for a double dot system using a novel, numerically exact yet efficient technique, based on finite-element methods. Specifically, we evaluate the exchange coupling both for a quasi-one and a two-dimensional…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
In a previous work one of the authors proposed a simple model for studying systems under pressure based on the Thomas-Fermi (TF) model of single atom. In this work we intend to extend the previous work to more general Thomas-Fermi models…
We introduce the formalism to describe heavy-ion Double-Charge-Exchange (DCE) processes in the eikonal approximation. We focus on the low-momentum-transfer limit -- corresponding to the differential cross section at $\theta=0^\circ$ -- and,…
The computational cost of ab initio nuclear structure calculations is rendered particularly acute by the presence of (at least) three-nucleon interactions. This feature becomes especially critical now that many-body methods aim at extending…