Related papers: Finite temperature quantum embedding theories for …
We demonstrate in this work the transferability of self-energy(SE) correction(SEC) of Kohn-Sham(KS) single particle states from smaller to larger systems, when mapped through localized orbitals constructed from the KS states. The approach…
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) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…
The Eigenstate Thermalization Hypothesis (ETH) represents a cornerstone in the theoretical understanding of the emergence of thermal behavior in closed quantum systems. The ETH asserts that expectation values of simple observables in energy…
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…
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…
The subjects which are discussed in this Thesis include: the self energy of a bound electron and the spin-dependence of QED corrections in bound systems, convergence acceleration techniques, and resummation methods for divergent series with…
We study electron localization in disordered quantum systems, focusing on both individual eigenstates and thermal states. We employ complex polarization as a numerical indicator to characterize the system's localization length. Furthermore,…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
Wave-function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the…
Finite Unified Theories (FUTs) are N=1 supersymmetric Grand Unified Theories that can be made all-loop finite, leading to a severe reduction of the free parameters. We review the investigation of FUTs based on SU(5) in the context of…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
The eigenstate thermalization hypothesis is a compelling conjecture which strives to explain the apparent thermal behavior of generic observables in closed quantum systems. Although we are far from a complete analytic understanding, quantum…
We present a finite-temperature extension of the retarded cumulant Green's function for calculations of exited-state and thermodynamic properties of electronic systems. The method incorporates a cumulant to leading order in the screened…
Creating stable superposed states of matter is one of the most intriguing aspects of quantum physics, leading to a variety of counter-intuitive scenarios along with a possibility of restructuring the way we understand, process and…
The energy-momentum tensor (EMT) is the conserved current corresponding to space-time translation symmetry. Its applications are remarkably diverse, ranging from the thermodynamics to the calculation of transport coefficients. While the EMT…
The equivalence in one-electron quantum bath between the practical implementation of density matrix embedding theory (DMET) and the more recent Householder-transformed density matrix functional embedding theory has been shown previously in…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
We derive the Eigenstate Thermalization Hypothesis (ETH) from a random matrix Hamiltonian by extending the model introduced by J. M. Deutsch [Phys. Rev. A 43, 2046 (1991)]. We approximate the coupling between a subsystem and a many-body…
We consider a quantum system A U B made up of degrees of freedom that can be partitioned into spatially disjoint regions A and B. When the full system is in a pure state in which regions A and B are entangled, the quantum mechanics of…