The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...
Quantum magnetism remains a hot topic in condensed matter physics due to its complexity and possible powerful and significant applications in data storage and memory. To understand how the materials can achieve these goals, one should have a clear idea abo ...
We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...
We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...
We develop an efficient method to perform density matrix renormalization group simulations of the SU(N) Heisenberg chain with open boundary conditions taking full advantage of the SU(N) symmetry of the problem. This method is an extension of the method pre ...
