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We study the general problem of mixing for ab-initio quantum-mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broydens second method for solving the self-consistent field equations of Kohn-Sham density functional theory. The algorithm is robust, requires relatively little finetuning and appears to outperform the current state of the art, converging for cases that defeat many other methods. We compare our technique to the conventional methods for problems ranging from simple to nearly pathological.
Quantum-mechanical ab initio calculations are performed to elucidate the vibrational spectroscopic features of a common irradiation-induced defect in diamond, i.e. the neutral vacancy. Raman spectra are computed analytically through a Coupled-Perturb
First-principles calculation predict that olivine Li4MnFeCoNiP4O16 has ferrotoroidic characteristic and ferrimagnetic configuration with magnetic moment of 1.56 muB per formula unit. The ferrotoroidicity of this material makes it a potential candidat
WloopPHI is a Python code that expands the features of WIEN2k, a full-potential all-electron density functional theory package, by the characterization of Weyl semimetals. It enables the calculation of the chirality (or monopole charge) associated wi
A degenerate perturbation $kcdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor materials. T
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x which imp