相关论文: DCore: Integrated DMFT software for correlated ele…

We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…

Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…

Dynamical mean-field theory (DMFT) has been employed in conjunction with density functional theory (DFT+DMFT) to investigate the metal-insulator transition (MIT) of strongly correlated $3d$ electrons due to quantum confinement. We shed new…

The qualitative reliability of the dynamical mean field theory (DMFT) is investigated for systems in which either the actual carrier density or the effective carrier density is low, by comparing the exact perturbative and dynamical mean…

The programs described in this article and distributed with it aim (1) at integrating the optical Bloch equations governing the time evolution of the density matrix representing the quantum state of an atomic system driven by laser or…

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 present an inhomogeneous dynamical mean field theory (I-DMFT) that is suitable to investigate electron-lattice interactions in non-translationally invariant and/or inhomogeneous systems. The presented approach, whose only assumption is…

Discrete Cosine Transform (DCT) can be used instead of conventional Discrete Fourier Transform (DFT) for the Orthogonal Frequency Division Multiplexing (OFDM) construction, which offers many advantages. In this paper, the…

We implemented the derivative of the free energy functional with respect to the atom displacements, so called force, within the combination of Density Functional Theory and the Embedded Dynamical Mean Field Theory. We show that in…

Dynamical mean field theory (DMFT) combined with the local density approximation (LDA) is widely used in solids to predict properties of correlated systems. In this paper, its application to one of the simplest strongly correlated systems,…

Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+$U$, which corresponds to a static treatment of the local…

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…

Density functional theory (DFT) is probably the most promising approach for quantum chemistry calculations considering its good balance between calculations precision and speed. In recent years, several neural network-based functionals have…

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…

Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…

We formulate a quantum embedding algorithm in real-space for the simultaneous theoretical treatment of nonlocal electronic correlations and disorder, the coherent cellular dynamical mean-field theory (C-CDMFT). This algorithm combines the…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

We present the implementation of Dynamical Mean-Field Theory (DMFT) in the CASTEP \emph{ab-initio} code. We explain in detail the theoretical framework for DFT+DMFT and we demonstrate our implementation for three strongly-correlated systems…

An impurity solver for the dynamical mean field (DMFT) study of the Mott insulators is proposed, which is based on the second order perturbation of the hybridization function. After carefully benchmarking it with Quantum Monte Carlo results…