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The development of emulators for the evaluation of many-body observables has gained increasing attention over the last years. In particular the framework of eigenvector continuation (EC) has been identified as a powerful tool when the…
First-principles techniques for electronic transport property prediction have seen rapid progress in recent years. However, it remains a challenge to model heterostructures incorporating variability due to fabrication processes.…
The present paper numerically analyzes a passive cooling system using enclosures with different geometries filled with thermal conductivity-enhanced phase change material (PCM). A numerical code is developed using an unstructured…
The electronic interconnections in the state-of-the-art integrated circuit manufacturing have been scaled down to the micron or sub-micron scale. This results in a dramatic increase in the current density passing through interconnections,…
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system…
Many seemingly different macroscopic systems (magnets, ferroelectrics, CDW, vortices,..) can be described as generic disordered elastic systems. Understanding their static and dynamics thus poses challenging problems both from the point of…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…
A measurement-based quantum computer could consist of a local-gapped Hamiltonian system, whose thermal states --at sufficiently low temperature-- are universal resources for the computation. Initialization of the computer would correspond…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
In the quest toward realizing novel quantum matter in ultracold molecular gases, we perform a numerical study of evaporative cooling in ultracold gases of microwave-shielded polar fermionic molecules. Our Monte Carlo simulations incorporate…
We predict the existence of large barocaloric effects above room temperature in the thermoelectric fast-ion conductor Cu$_{2}$Se by using classical molecular dynamics simulations and first-principles computational methods. A hydrostatic…
Phase-space methods allow one to go beyond the mean-field approximation to simulate the quantum dynamics of interacting fields. Here, we obtain a technique for initializing either Wigner or positive-P phase-space simulations of…
We generate the equation of state (EOS) of solid parahydrogen using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rotor (AHR) potential energy curve for the parahydrogen dimer.…
A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…
Simulated tempering (ST) has attracted a great deal of attention in the last years, due to its capability to allow systems with complex dynamics to escape from regions separated by large entropic barriers. However its performance is…
The experimental realisation of large scale many-body systems has seen immense progress in recent years, rendering full tomography tools for state identification inefficient, especially for continuous systems. In order to work with these…
Coupling effects among different physical fields substantially reflect the conversion of energies from one form into another. For simple physical processes, their governing or constitutive equations all satisfy the law of conservation of…
Traditional refrigeration is driven either by external force or an information-feedback mechanism. Surprisingly, the quantum measurement and collapse, which are generally detrimental, can also be used to power a cooling engine even without…