We develop a realistic density functional approximation for the local gap, which is based on
a semilocal indicator that shows good screening properties. The local band model has …

Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and
Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of …

Most textbooks in the field are either too advanced for students or don't adequately cover
current research topics. Bridging this gap, Electronic Structure of Materials helps advanced …

In this work, density functional theory calculations in the framework of local density
approximation (LDA) are performed using the Siesta software package in order to …

We show that our procedure of constructing excited-state energy functionals by splitting k-
space, employed so far to obtain exchange energies of excited-states, is quite general. We …

Offering chapters written by experts in their fields, this two-volume set covers the major areas
of research in theoretical chemistry. The books enable readers to learn how concepts from …

We present here an optimized and parallelized version of the augmented space recursion
code for the calculation of the electronic and magnetic properties of bulk disordered alloys …

The theory of pair density is extended to excited states. The theory of a single excited state is
generalized for the pair density. A two-particle equation is derived for the square root of the …

Thermoelectric materials are useful tools for energy conversion that are becoming
increasingly ubiquitous in the modern world thanks to their reliability, their autonomy and …

A theoretical study on the reactions of phloroglucinol (FG) and phloroacetophenone (THAP)
with• OH and• OOH has been performed through hydrogen atom transfer (HAT), single …