Ab initio derivation of an effective Hamiltonian for the La2CuO4/La1.55Sr0.45CuO4 heterostructure

Ab initio effective Hamiltonian study of the electronic properties of conjugated polymers

An Ab initio Investigation of Pyrene Electronic Structure

Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an...

Ab Initio Derivation of Stress and Strain in Fluid Foams

Potfit: effective potentials from ab-initio data

We present a program called potfit which generates an effective atomic interaction potential by matching it to a set of reference data computed in first-principles calculations. It thus allows to perform large-scale atomistic simulations of materials with physically justified potentials. We describe the fundamental principles behind the program, emphasizing its flexibility in adapting to differ...

Effective Hamiltonian for the pyrochlore antiferromagnet: Semiclassical derivation and degeneracy

In the classical pyrochlore lattice Heisenberg antiferromagnet, there is a macroscopic continuous groundstate degeneracy. We study the semiclassical limit of large spin length S, keeping only the lowest-order in 1 /S correction to the classical Hamiltonian. We perform a detailed analysis of the spin-wave modes, and using a real-space loop expansion, we produce an effective Hamiltonian, in which...