Related papers: An Effective-Medium Tight-Binding Model for Silico…
A recently proposed reference potential approach to the inverse Schr\"{o}dinger problem is further developed. As previously, theoretical developments are demonstrated on example of diatomic xenon molecule in its ground electronic state. An…
The semi-classical Wigner-Kirkwood $\hbar$ expansion method is used to calculate shell corrections for spherical and deformed nuclei. The expansion is carried out up to fourth order in $\hbar$. A systematic study of Wigner-Kirkwood averaged…
Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions within both Si and SiO$_2$ without the use of \textit{ab…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
Examination of symmetry energy is carried out on the basis of an elementary binding-energy formula. Constraints are obtained on the energy value at the normal nuclear density and on the density dependence of the energy at subnormal…
Heterostructures combining diverse physico-chemical properties are increasingly in demand for a wide range of applications in modern science and technology. However, despite their importance in materials science, accurately determining…
We extend our previously developed method, "structure integration", to evaluate free energy directly for magnetic large systems on given lattice. The present method express the density of states(DOS) as the parameters independent of system…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…
Free energy calculations of two crystalline phases of the molecular compound S8 were performed via molecular dynamics simulations of these crystals. The elemental sulphur S8 molecule model used in our MD calculations consists of a…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
We introduce a real-space approach to understand the relationship between optical absorption and crystal structure. We apply this approach to alternative phases of silicon, with a focus on the Si$_{20}$ crystal phase as a case study. We…
We calculate the energy deposition by very short laser pulses in SiO_2 (alpha-quartz) with a view to establishing systematics for predicting damage and nanoparticle production. The theoretical framework is time-dependent density functional…
We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illustrate the method with an application to precipitates in the…
The efficacy of drug treatments depends on how tightly small molecules bind to their target proteins. The rapid and accurate quantification of the strength of these interactions (as measured by binding affinity) is a grand challenge of…
The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
The Kohn-Luttinger envelope-function method is generalized to the case of heterostructures with atomically sharp heterojunctions based on lattice-matched layers of related semiconductors with zinc-blende symmetry. For electron states near…
Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…