Related papers: Ab initio simulation of warm dense matter
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…
The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…
A framework for simulating the real-time dynamics of composite particles in a simple model of dense matter that is amenable to quantum computers is developed. As a demonstration, we perform classical simulations of heavy-hadrons propagating…
Correlated many-fermion systems emerge in a broad range of phenomena in warm dense matter, plasmonics, and ultracold atoms. Quantum hydrodynamics (QHD) complements common first-principles methods for many-fermion systems and enables…
We derive quantum kinetic equations for fermions in a homogeneous time-dependent background in presence of decohering collisions, by use of the Schwinger-Keldysh CTP-formalism. The quantum coherence (between particles and antiparticles) is…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
We study the complete cosmological evolution of dark matter (DM) density fluctuations for DM particles that decoupled being ultrarelativistic during the radiation dominated era which is the case of keV scale warm DM (WDM). The new framework…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
Attempts to understand zero temperature phase transitions have forced physicists to consider a regime where the standard paradigms of condensed matter physics break down [1-4]. These quantum critical systems lack a simple description in…
Analytic formulas reproducing the warm dark matter (WDM) primordial spectra are obtained for WDM particles decoupling in and out of thermal equilibrium which provide the initial data for WDM non-linear structure formation. We compute and…
The interplay between crystallinity and superfluidity is of great fundamental and technological interest in condensed matter settings. In particular, electronic quantum liquid crystallinity arises in the non-Fermi liquid, pseudogap regime…
We construct a new class of phenomenological equations of state for homogeneous matter for use in simulations of hot and dense matter in local thermodynamic equilibrium. We construct a functional form which respects experimental,…
The uniform electron gas (UEG) at finite temperature is of key relevance for many applications in dense plasmas, warm dense matter, laser excited solids and much more. Accurate thermodynamic data for the UEG are an essential ingredient for…
The discrete element method (DEM) coupled with computational fluid dynamics (CFD), has been developed to simulate complex solid-fluid flow systems. Today, DEM is regarded as an established approach, with extensive applications in industrial…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
We investigate the general properties of Unified Dark Matter (UDM) fluid models where the pressure and the energy density are linked by a barotropic equation of state (EoS) $p = p(\rho)$ and the perturbations are adiabatic. The EoS is…
A fast transition between a standard matter-like era and a late $\Lambda$ cold dark matter ($\Lambda$CDM)-like epoch (or more in general, a CDM+DE era), generated by a single Unified Dark Matter component, can provide a new interesting…
The first exact quantum simulation of a real molecular system (HD$^+$) under strong ro-vibrational coupling to a quantized optical cavity mode in thermal equilibrium is presented. Theoretical challenges in describing strongly coupled…