Related papers: An Effective-Medium Tight-Binding Model for Silico…
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
The ^3He^4He_2 three-atomic system is studied on the basis of a hard-core version of the Faddeev differential equations. The binding energy of the ^3He^4He_2 trimer, scattering phase shifts, and the scattering length of a ^3He atom off a…
The wave function and binding energy for shallow donors in GaAs are calculated within the tight binding (TB) approach, for supercells containing up to two million atoms. The resulting solutions, coupled with a scaling law, allow…
We analyze and present applications of a recently proposed empirical tight-binding scheme for investigating the effects of alloy disorder on various electronic and optical properties of semiconductor alloys, such as the band gap variation,…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
The goal of this work is a scientifically justified choice of efficient technological parameters of anodic bonding of silicon to glass, ensuring a minimum level of residual stresses. The relevance of this dissertation is determined by the…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…
The logarithmic sigma model describes the interactions between quarks via sigma and pion exchanges. The effective mesonic potential is extended to the finite temperature and it is numerically calculated using n-midpoint rule. Meson…
We perform ab initio electronic structure calculations of the intermetallic compound CeFeGe3 by means of the Tight Binding Linear Muffin-Tin Orbitals-Atomic Sphere Approximation (TB-LMTO-ASA) within the Local Spin Density Approximation…
We used a thermodynamic integration scheme, which is specifically designed for disordered systems, to compute the interfacial free energy of the solid-liquid interface in the hard-sphere model. We separated the bulk contribution to the…
A configuration space method is developed for binding energy calculations of the lowest energy exciton complexes (trion, biexciton) in spatially confined quasi-1D semiconductor nanostructures such as nanowires and nanotubes. Quite…
We present relativistic many-body calculations of total electron binding energy of neutral atoms up to element $Z=120$. Binding energy for ions may be found by subtracting known ionization potentials. Accuracy of the results for $17<Z…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
We describe a new method for adding a prescribed amount of kinetic energy to simulated gas modeled on a cartesian grid by directly altering grid cells' mass and velocity in a distributed fashion. The method is explored in the context of…
We investigate the trion binding energy in a three-dimensional semiconductor, with bare Coulomb interaction between charges, and effective mass approximation for the electron and hole dispersion relations. This is done by making use of a…
The microscopic approach to calculating the free energy of a three-dimensional Ising-like system in a homogeneous external field is developed in the higher non-Gaussian approximation (the $\rho^6$ model) at temperatures above the critical…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
Despite recent advances in protein-ligand structure prediction, deep learning methods remain limited in their ability to accurately predict binding affinities, particularly for novel protein targets dissimilar from the training set. In…
Four-body systems are studied using an effective field theory with two- and three-body contact interactions. A method to systematically address deep trimers (three-body bound states that are more tightly bound than four-body bound/resonant…