相关论文: Kinetic energy functionals and the $N$-representab…

The advent of short-pulse lasers, nanotechnology, as well as shock-wave techniques have created new states of matter (e.g., warm dense matter) that call for new theoretical tools. Ion correlations, electron correlations as well as bound…

The Classical-map Hyper-Netted-Chain (CHNC) technique is a simple method of calculating quantum pair-distribution functions, spin-dependent energies, etc., of strongly-interacting {\it uniform} systems. We present CHNC calculations of…

We use the now well known spin-unpolarized exchange-correlation energy E_{xc} of the uniform electron gas as the basic ``many-body'' input to determine the temperature T_q of a classical Coulomb fluid having the same correlation energy as…

Two-temperature, two-mass quasi-equilibrium plasmas may occur in electron-ion plasmas,nuclear-matter, as well as in electron-hole condensed-matter systems. Dense two-temperature hydrogen plasmas straddle the difficult partially - degenerate…

The Hugoniot for Deuterium is calculated using the classical-map hyper-netted-chain (CHNC) approach using several models of the effective temperature that may be assigned to the electron-ion interaction. This effective temperature embodies…

We use a mapping of the quasi-2D electron liquid to a classical fluid and use the hypernetted-chain equation inclusive of bridge corrections, i.e., CHNC, to calculate the electron pair-distribution functions and exchange-correlation…

The density-functional theory proves that an ion-electron mixture can be treated as a one-component liquid interacting only via a {\it pairwise} interaction in the evaluation of the ion-ion radial distribution function (RDF), and provides a…

The electron-electron pair distribution functions (PDF) of the 2-D electron fluid (2DEF) in the quantum regime (at T=0) are calculated using a classical-map-hyper-netted-chain (CHNC) scheme and compared with currently available Quantum…

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…

We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of solid neon. We find that the DFT EOS depends strongly on the…

We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…

We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC studies beyond hydrogen and helium to elements with core…

We extend the quantal hypernetted-chain (QHNC) method, which has been proved to yield accurate results for liquid metals, to treat a partially ionized plasma. In a plasma, the electrons change from a quantum to a classical fluid gradually…

Understanding electron energy dynamics in low-temperature plasmas such as capacitively coupled plasmas (CCPs), including energy absorption, conversion, transport, and dissipation, is essential for interpreting discharge physics and process…

Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

The real-space variation quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) are used to calculate the quasiparticle energy bands and the quasiparticle effective mass of the paramagnetic and ferromagnetic two-dimensional…

While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…

Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…

The study shows how to define "exactly" the average ion charge $Z_{\rm I}$ in the electron-ion model for plasmas and liquid metals: this definition comes out of the condition that a plasma consisting of electrons and nuclei can be described…