Related papers: Subspace representations in ab initio methods for …

We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate…

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…

The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that…

Uranium dioxide (UO$_2$) remains a formidable challenge for first-principles approaches, due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. Here we use DFT+$U$ to explore UO$_2$…

Motivated by recent progress in the realization of artificial gauge fields and $SU(N)$ Mott insulators using alkaline-earth-like atoms in optical lattices, we develop an unbiased $SU(N)$ real-space dynamical mean-field theory (DMFT)…

The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…

The topology of the embedding of the coadjoint orbits of the unitary group U(H) of an in-finite dimensional complex Hilbert space H, as canonically determined subsets of the B-space T_s of symmetric trace class operators, is investigated.…

This paper examines the features of a generalized position-dependent mass Hamiltonian in a supersymmetric framework in which the constraints of pseudo-Hermiticity and CPT are naturally embedded. Different representations of the charge…

We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard $U$ (DFT+$U$) method to the excited-state regime. This has the form of Hubbard $U$ corrected linear-response time-dependent DFT, or `TDDFT+$U$'.…

A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT…

Deep learning electronic structures from ab initio calculations holds great potential to revolutionize computational materials studies. While existing methods proved success in deep-learning density functional theory (DFT) Hamiltonian…

The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…

We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…

While the properties of materials at microscopic scales are well described by fundamental quantum mechanical equations and electronic structure theories, the emergent behavior of mesoscopic or macroscopic composites is no longer governed…

LiDAR-based place recognition serves as a crucial enabler for long-term autonomy in robotics and autonomous driving systems. Yet, prevailing methodologies relying on handcrafted feature extraction face dual challenges: (1) Inconsistent…

First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…

In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO$_3$) enables the tuning of their elusive metal-insulator transition (MIT), providing a better handle for control over their electronic properties.…

Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…