Related papers: Local temperature measurement in molecular dynamic…
We investigate the dephasing dynamics of a qubit as an effective mechanism for estimating the temperature of its surrounding environment for different symmetrizes. Our approach is fundamentally quantum, leveraging the qubit's susceptibility…
Quantum effects in material systems are often pronounced at low energies and become insignificant at high temperatures. We find that, perhaps counterintuitively, certain quantum effects may follow the opposite route and become sharp when…
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
At present, many laboratories are performing experiments to simulate theoretical models of strongly correlated systems using cold atoms in optical lattices, a program referred to as "Quantum Simulation". It is hoped that these experiments…
Recent progress in manipulating atomic and condensed matter systems has instigated a surge of interest in non-equilibrium physics, including many-body dynamics of trapped ultracold atoms and ions, near-field radiative heat transfer, and…
A microscopic model for thermal excitation of vibrational ground state of a molecule interacting with a condensed medium is developed. The master equation for evolution of occupancies of the vibrational levels is derived. The rate constant…
Atomistic spin model simulations are immensely useful in determining temperature dependent magnetic prop- erties, but are known to give the incorrect dependence of the magnetization on temperature compared to exper- iment owing to their…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We address the dephasing dynamics of a qubit as an effective process to estimate the temperature of its environment. Our scheme is inherently quantum, since it exploits the sensitivity of the qubit to decoherence, and does not require…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…
In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establish the relationship between the number of orbitals and the…
We discuss the possibility of defining an emergent local temperature in extended quantum many-body systems evolving out of equilibrium. For the most simple case of free-fermionic systems, we give an explicit formula for the effective…
The rigorous diagnostics of experiments with warm dense matter (WDM) is notoriously difficult. A key method is given by X-ray Thomson scattering (XRTS), but the interpretation of XRTS measurements is usually based on theoretical models that…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…
In statistical physics, the efficiency of tempering approaches strongly depends on ingredients such as the number of replicas $R$, reliable determination of weight factors and the set of used temperatures, ${\mathcal T}_R = \{T_1, T_2,…
We study the temperature dependence of discretization errors in nuclear lattice simulations. We find that for systems with strong attractive interactions the predominant error arises from the breaking of Galilean invariance. We propose a…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
We present results of molecular dynamics (MD) simulations for a non-entangled polymer melt confined between two completely smooth and repulsive walls, interacting with inner particles via the potential $U_{\rm wall}\myeq (\sigma/z)^9$,…