Related papers: First-principles Hubbard parameters with automated…
We present a combined numerical and data-driven workflow for efficient prediction of nonlinear, instationary convection-diffusion-reaction dynamics on a two-dimensional phenotypic domain, motivated by macroscopic modeling of cancer cell…
Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…
We calculate the renormalized parameters for the quasiparticles and their interactions for the Hubbard model in the paramagnetic phase as deduced from the low energy Fermi liquid fixed point using the results of a numerical renormalization…
We propose a relativistic unitary coupled cluster (UCC) expectation value approach for computing first-order properties of heavy-element systems. Both perturbative (UCC3) and non-perturbative (qUCC) commutator-based formulations are applied…
Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…
The H\"uckel Hamiltonian is an incredibly simple tight-binding model famed for its ability to capture qualitative physics phenomena arising from electron interactions in molecules and materials. Part of its simplicity arises from using only…
A new one-dimensional fermion model depending on two independent interaction parameters is formulated and solved exactly by the Bethe ansatz method. The Hamiltonian of the model contains the Hubbard interaction and correlated hopping as…
First-principles Hubbard-corrected approximate density-functional theory (DFT+U) is a low-cost, potentially high throughput method of simulating materials, but it has been hampered by empiricism and inconsistent band-gap correction in…
Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…
Members of the DFT+U family of functionals are increasingly prevalent methods of addressing errors intrinsic to (semi-) local exchange-correlation functionals at minimum computational cost, but require their parameters U and J to be…
We consider the extended Hubbard model in the atomic limit on a Bethe lattice with coordination number z. By using the equations of motion formalism, the model is exactly solved for both attractive and repulsive intersite potential V. By…
Multisite local orbitals, which are formed from linear combinations of pseudo-atomic orbitals from a target atom and its neighbor atoms, have been introduced in the large-scale density functional theory calculation code CONQUEST. Multisite…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
The two-dimensional Hubbard model on the square lattice is studied in the presence of lattice distortions in the adiabatic approximation. The self energy is computed within perturbation theory up to second order, which provides a way for…
Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…