Related papers: Multitier self-consistent $GW$+EDMFT
Magic angle twisted bilayer graphene (MATBG) hosts narrow moir\'e bands with meV-scale energy splittings, making its correlated phases sensitive to both material parameters and modeling choices in low-energy downfolding. We develop an ab…
We present a practical algorithm for partially relaxing multiwell energy densities such as pertain to materials undergoing martensitic phase transitions. The algorithm is based on sequential lamination, but the evolution of the…
We report a new computational model for simulations of electromagnetic interactions with semiconductor quantum well(s) (SQW) in complex electromagnetic geometries using the finite difference time domain (FDTD) method. The presented model is…
In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…
The electronic friction-Langevin dynamics (EF-LD) offers a simplified framework for describing nonadiabatic effects at metal surfaces, particularly in electrochemical and molecular electronic applications. We investigate the electronic…
We review a systematic many-body method capable of describing Fermi liquid and Non-Fermi liquid behavior of quantum impurity models at low temperatures on the same footing. The crossover to the high temperature local moment regime is…
We develop a new theoretical framework for exploring a mobile impurity interacting strongly with a highly correlated bath of bosons in the quantum critical regime of a Mott insulator (MI) to superfluid (SF) quantum phase transition. Our…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
We examine the phase diagram of the extended Hubbard model on a square lattice, for both attractive and repulsive nearest-neighbor interactions, using CDMFT+HFD, a combination of Cluster Dynamical Mean Field theory (CDMFT) and a…
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…
Fluid-particle systems are very common in many natural processes and engineering applications. However, accurately and efficiently modelling fluid-particle systems with complex particle shapes is still a challenging task. Here, we present a…
Many-body interactions arise naturally in the perturbative treatment of classical and quantum many-body systems and play a crucial role in the description of condensed matter systems. In the case of three-body interactions, the…
We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…
Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
In contrast to the commonly used lattice Boltzmann method, off-lattice Boltzmann methods decouple the velocity discretization from the underlying spatial grid, thus allowing for more efficient geometric representations of complex…
We apply a recently introduced hybridization-flow functional renormalization group scheme for Anderson-like impurity models as an impurity solver in a dynamical mean-field theory (DMFT) approach to lattice Hubbard models. We present how…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…