Related papers: Self-consistent Hubbard parameters from density-fu…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
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…
We have developed and implemented a formalism for computing the structural response of a periodic insulating system to a homogeneous static electric field within density-functional perturbation theory (DFPT). We consider the thermodynamic…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
We propose to calculate spectral functions of quantum impurity models using the Time Evolving Block Decimation (TEBD) for Matrix Product States. The resolution of the spectral function is improved by a so-called linear prediction approach.…
The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…
The aim of this review article is to assess the descriptive capabilities of the Hubbard-rooted LDA+U method and to clarify the conditions under which it can be expected to be most predictive. The paper illustrates the theoretical foundation…
We present a new approach to investigate the coexistence of antiferromagnetism and d-wave superconductivity in the two dimensional extended Hubbard model within a numerically exact cluster dynamical mean-field approximation. Self-consistent…
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the…
The dynamical mean-field theory (DMFT) combined with the fluctuation exchange (FLEX) method, namely FLEX+DMFT, is an approach for correlated electron systems to incorporate both local and non-local long-range correlations in a…
In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter $U$ as in the LDA+$U$ method or mixed with a fraction…
We analyze the properties of the quasiparticle excitations of metallic antiferromagnetic states in a strongly correlated electron system. The study is based on dynamical mean field theory (DMFT) for the infinite dimensional Hubbard model…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
Monolayer MnBi$_{2}$Te$_{4}$ (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density functional theory with an on-site Hubbard correction…
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. Specifically, we use density functional theory (DFT) with the…
We introduce an analytical framework to calculate the values of key observables in a strongly disordered discrete time crystal (DTC) without fitting parameter. The perturbatively obtained closed-form formulae show quantitative agreement…
The process of renormalisation in nonperturbative Hamiltonian Effective Field Theory (HEFT) is examined in the $\Delta$-resonance scattering channel. As an extension of effective field theory incorporating the L\"uscher formalism, HEFT…