Related papers: Accurate structure factors from pseudopotential me…

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…

The inclusion of the global effects of semiconductor doping poses a unique challenge for first-principles simulations, because the typically low concentration of dopants renders an explicit treatment intractable. In systems which do not…

High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…

We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…

Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accurate and reliable description of the structure and…

Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…

We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…

We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…

The transition form factors describing the semileptonic decays of heavy pseudoscalar mesons are investigated within a relativistic constituent quark model formulated on the light-front. For the first time, the form factors are calculated in…

The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…

We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…

Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…

Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…

We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…

We present a method to calculate the electronic charge density of periodic solids in the GW approximation, using the space-time method. We investigate for the examples of silicon and germanium to what extent the GW approximation is…

We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…

Low-lying shell model states may be approximated accurately by a sum over products of proton and neutron states. The optimal factors are determined by a variational principle and result from the solution of rather low-dimensional eigenvalue…

We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…