Related papers: Dynamical Mean Field Theory, Model Hamiltonians an…
We present the first dynamical implementation of the combined GW and dynamical mean field scheme ("GW+DMFT") for first principles calculations of the electronic properties of correlated materials. The application to the ternary transition…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the "Gutzwiller density functional…
The microscopic origin of metamagnetism and metamagnetic transitions in strongly anisotropic antiferromagnets is investigated within a quantum mechanical theory of correlated electrons. To this end the Hubbard model with staggered…
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…
We develop a variational perturbation expansion around dynamical mean-field theory (DMFT) that systematically incorporates nonlocal correlations beyond the local correlations treated by DMFT. We apply this approach to investigate how the…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…
New insights into the microscopic origin of itinerant ferromagnetism were recently gained from investigations of electronic lattice models within dynamical mean-field theory (DMFT). In particular, it is now established that even in the…
The self-energy-functional approach (SFA) is discussed in the context of different variational principles for strongly correlated electron systems. Formal analogies between static and dynamical variational approaches, different types of…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for…
The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
A dynamic mean-field theory for spin ensembles (spinDMFT) at infinite temperatures on arbitrary lattices is established. The approach is introduced for an isotropic Heisenberg model with $S = \tfrac12$ and external field. For large…
The dynamical-mean-field method is applied to investigate the transport properties of heterostructures consisting of a strongly-correlated electron system connected to metallic leads. The spectral function inside the correlated region is…
We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…
The correlated electronic structure of the submonolayer surface systems Sn/Si(111) and Sn/Ge(111) is investigated by density-functional theory (DFT) and its combination with explicit many-body methods. Namely, the dynamical mean-field…
The extended dynamical mean field theory has played an important role in the study of quantum phase transitions in heavy fermion systems. In order to incorporate the physics of unconventional superconductivity, we develop a cluster version…
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…