Related papers: DMFTwDFT: An open-source code combining Dynamical …
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Machine learning opens new avenues for modelling correlated materials. Quantum embedding approaches, such as the dynamical mean-field theory (DMFT), provide corrections to first-principles calculations for strongly correlated materials,…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique. With respect…
We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…
Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…