相关论文: Requirements for very high temperature Kohn-Sham d…
The extended Falicov-Kimball model is analyzed exactly for finite temperatures ($T\geq0$) in the limit of large dimensions. Onsite and intersite density-density interactions $U$ and $V$ are included in the model. Using the dynamical mean…
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…
We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…
In hot dense plasmas of intermediate or high-Z elements in the state of local thermodynamic equilibrium, the number of electronic configurations contributing to key macroscopic quantities such as the spectral opacity and equation of state,…
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and…
We initiate an approach to constraining conformal field theory (CFT) data at finite temperature using methods inspired by the conformal bootstrap for vacuum correlation functions. We focus on thermal one- and two-point functions of local…
Preparing quantum thermal states on a quantum computer is in general a difficult task. We provide a procedure to prepare a thermal state on a quantum computer with a logarithmic depth circuit of local quantum channels assuming that the…
We introduce a novel method to bootstrap crossing equations in Conformal Field Theory and apply it to finite temperature theories on $S^1\times \mathbb{R}^{d-1}$. The proposed approach does not rely on positivity constraints and does not…
Achieving the compositionally ordered state in a substitutional alloy of two or more species can often be even critical for improving its functional properties. To produce a highly ordered alloy, a longtime high-temperature (up to T=1000 K)…
The specific heat and susceptibilities for the two- and one-dimensional spin--orbital models are calculated in the framework of a spherically symmetric self-consistent approach at different temperatures and relations between the parameters…
We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for $\mathcal{O}(N)$ Kohn-Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high…
Long-range quantum systems, in which the interactions decay as $1/r^{\alpha}$, are of increasing interest due to the variety of experimental set-ups in which they naturally appear. Motivated by this, we study fundamental properties of…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
We present a novel representation of coupled matter-photon systems that allows the application of many-body methods developed for purely fermionic systems. We do so by rewriting the original coupled light-matter problem in a…
Finite-temperature Kohn--Sham density-functional theory (KS-DFT) is a widely-used method in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT-molecular dynamics models scale unfavourably with temperature and…
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…
A novel method to determine the density and temperature of a system is proposed based on quantum fluctuations typical of Fermions in the limit where the reached temperature T is small compared to the Fermi energy $\epsilon_f$ at a given…
Conditional probability density functional theory has recently been used to derive the temperature dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) for the exchange-correlation (XC) free energy. We…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
In the framework of Kohn-Sham density-functional theory, systems with ground-state densities that are not pure-state v-representable in the non-interacting reference system (PSVR) occur frequently. In the present contribution, a new…