Related papers: Ab initio quantum embedding at finite temperature …
We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy of the system, $E_{xc}(r_{s})$ is replaced by the xc free…
We review the Extended Mean Field Theory (EMFT) approximation and apply it to complex, scalar $\phi^4$-theory on the lattice. We study the critical properties of the Bose condensation driven by a nonzero chemical potential $\mu$ at both…
This paper presents a novel methodology for fast simulation and analysis of transient heat transfer. The proposed methodology is suitable for real-time applications owing to (i) establishing the solution method from the viewpoint of…
We address a particular instance where open quantum systems may be used as quantum probes for an emergent property of a complex system, as the temperature of a thermal bath. The inherent fragility of the quantum probes against decoherence…
In this article, an efficient transient electricalthermal co-simulation method based on the finite element method (FEM) and the discontinuous Galerkin time-domain (DGTD) method is developed for electrical-thermal coupling analysis of…
Under the Eigenstate Thermalization Hypothesis (ETH), quantum-quenched systems equilibrate towards canonical, thermal ensembles. While at first glance the ETH might seem a very strong hypothesis, we show that it is indeed not only…
We present a minimally entangled typical thermal state (METTS) quantum impurity solver for general multi-orbital systems at finite temperatures. We introduce an improved estimator for the single-particle Green's function that strongly…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
Thermal Radiative Transfer (TRT) is the dominant energy transfer mechanism in high-energy density physics with applications in inertial confinement fusion and astrophysics. The stiff interactions between the material and radiation fields…
In this thesis we investigate finite size effects in 1+1 dimensional integrable QFT. In particular we consider matrix elements of local operators (finite volume form factors) and vacuum expectation values and correlation functions at finite…
The Finite Element Method (FEM) is the gold standard for spatial discretization in numerical simulations for a wide spectrum of real-world engineering problems. Prototypical areas of interest include linear heat transfer and linear…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
In nature, everything occurs at finite temperature and quantum phase transitions (QPTs) cannot be an exception. Nevertheless, they are still mainly discussed and formulated at zero temperature. We show that the condensation QPTs recently…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
The recently proposed Householder transformed density-matrix functional embedding theory (Ht-DMFET) [Sekaran et al., Phys. Rev. B 104, 035121 (2021)], which is equivalent to (but formally simpler than) density matrix embedding theory (DMET)…
The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…
An expansion method for perturbation of the zero temperature grand canonical density matrix is introduced. The method achieves quadratically convergent recursions that yield the response of the zero temperature density matrix upon variation…
Warm dense matter (WDM) is an exotic state on the border between condensed matter and dense plasmas. Important occurrences of WDM include dense astrophysical objects, matter in the core of our Earth, as well as matter produced in strong…
We consider a fermionic quantum system exchanging particles with an environment at a fixed temperature and study its reduced evolution by means of a Redfield-I equation with time-dependent (non-Markovian) coefficients. We find that the…