This textbook introduces modern techniques based on computer simulation to study
materials science. It starts from first principles calculations enabling to calculate the physical …

We present a new method for computing NMR chemical shifts and magnetic susceptibilities
in extended systems through an ab initio density functional perturbation theory approach …

A self-consistent field (SCF) London-orbital computational scheme to perform gauge-origin
independent nonperturbative calculations for molecules in strong magnetic fields is …

A theory (MPL) to compute the NMR chemical shifts in condensed matter systems using
periodic boundary conditions was presented by F. Mauri, B. Pfrommer, and SG Louie [Phys …

This paper introduces two developments for the application of plane wave basis sets for
accurate molecular calculations.(1) An analytical formula is introduced for the momentum …

We review the development of electronic structure methods for the calculation of nuclear
magnetic resonance (NMR) properties in condensed matter over the last years. The key …

TOMBO is a computer code for calculating the electronic structure of systems that consist
both of core and valence electrons and nuclei, based on density-functional theory. It is …

In transition metal oxide systems, there exists a serious discrepancy between the theoretical
quasiparticle energies and the experimental photoemission energies. To improve the …

A state-of-the-art GW calculation is carried out for small sodium clusters, Na 2, Na 4, Na 6,
and Na 8. The quasiparticle energies are evaluated by employing an ab initio GW code …

Abstract Radioactive heterofullerenes As* C 59, As* C 69 (As*= 71 As, 72 As, 74 As), 69
GeC 59, and their polymers are detected by using radiochemical and radiochromatographic …