Fock space

About: Fock space is a research topic. Over the lifetime, 6309 publications have been published within this topic receiving 122265 citations.

Towards an order-N DFT method

Abstract: One of the most important steps in a Kohn-Sham (KS) type density functional theory calculation is the construction of the matrix of the KS operator (the “Fock” matrix). It is desirable to develop an algorithm for this step that scales linearly with system size. We discuss attempts to achieve linear scaling for the calculation of the matrix elements of the exchange-correlation and Coulomb potentials within a particular implementation (the Amsterdam density functional, ADF, code) of the KS method. In the ADF scheme the matrix elements are completely determined by 3D numerical integration, the value of the potentials in each grid point being determined with the help of an auxiliary function representation of the electronic density. Nearly linear scaling for building the total Fock matrix is demonstrated for systems of intermediate size (in the order of 1000 atoms). For larger systems further development is desirable for the treatment of the Coulomb potential.

Screened hybrid density functionals applied to solids

Abstract: Hybrid Fock exchange/density functional theory functionals have shown to be very successful in describing a wide range of molecular properties. For periodic systems, however, the long-range nature of the Fock exchange interaction and the resultant large computational requirements present a major drawback. This is especially true for metallic systems, which require a dense Brillouin zone sampling. Recently, a new hybrid functional [HSE03, J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)] that addresses this problem within the context of methods that evaluate the Fock exchange in real space was introduced. We discuss the advantages the HSE03 functional brings to methods that rely on a reciprocal space description of the Fock exchange interaction, e.g., all methods that use plane wave basis sets. Furthermore, we present a detailed comparison of the performance of the HSE03 and PBE0 functionals for a set of archetypical solid state systems by calculating lattice parameters, bulk moduli, heats of formation, and band gaps. The results indicate that the hybrid functionals indeed often improve the description of these properties, but in several cases the results are not yet on par with standard gradient corrected functionals. This concerns in particular metallic systems for which the bandwidth and exchange splitting are seriously overestimated.

Metal–insulator transition in a weakly interacting many-electron system with localized single-particle states

Abstract: We consider low-temperature behavior of weakly interacting electrons in disordered conductors in the regime when all single-particle eigenstates are localized by the quenched disorder. We prove that in the absence of coupling of the electrons to any external bath dc electrical conductivity exactly vanishes as long as the temperature T does not exceed some finite value Tc. At the same time, it can be also proven that at high enough T the conductivity is finite. These two statements imply that the system undergoes a finite temperature metal-to-insulator transition, which can be viewed as Anderson-like localization of many-body wave functions in the Fock space. Metallic and insulating states are not different from each other by any spatial or discrete symmetries. We formulate the effective Hamiltonian description of the system at low energies (of the order of the level spacing in the single-particle localization volume). In the metallic phase quantum Boltzmann equation is valid, allowing to find the kinetic coefficients. In the insulating phase, T

Quantum Ito's formula and stochastic evolutions

Abstract: Using only the Boson canonical commutation relations and the Riemann-Lebesgue integral we construct a simple theory of stochastic integrals and differentials with respect to the basic field operator processes. This leads to a noncommutative Ito product formula, a realisation of the classical Poisson process in Fock space which gives a noncommutative central limit theorem, the construction of solutions of certain noncommutative stochastic differential equations, and finally to the integration of certain irreversible equations of motion governed by semigroups of completely positive maps. The classical Ito product formula for stochastic differentials with respect to Brownian motion and the Poisson process is a special case.