Results 21 to 30 of about 151,472 (327)
First principles coupled cluster theory of the electronic spectrum of the transition metal dichalcogenides [PDF]
, 2019 The electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) have attracted much attention during the last decade. We show how a diagrammatic ab initio coupled cluster singles and doubles (CCSD) treatment paired with a careful ...
Chan, Garnet Kin-Lic, Pulkin, Artem
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Constructing Auxiliary Dynamics for Nonequilibrium Stationary States by Variance Minimization [PDF]
, 2019 We present a strategy to construct guiding distribution functions (GDFs) based on variance minimization. Auxiliary dynamics via GDFs mitigates the exponential growth of variance as a function of bias in Monte Carlo estimators of large deviation functions.
Chan, Garnet Kin-Lic, Ray, Ushnish
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Intergranular diffusion rates from the analysis of garnet surfaces: implications for metamorphic equilibration [PDF]
, 2017 Novel approaches to garnet analysis have been used to assess rates of intergranular diffusion between different matrix phases and garnet porphyroblasts in a regionally metamorphosed staurolite-mica-schist from the Barrovian-type area in Scotland.
Chung, Peter +2 more
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Inorganic Chemistry, 2023 We report the synthesis and magnetic characterization of stuffed rare earth gallium garnets, RE3+xGa5-xO12 (RE=Lu, Yb, Er, Dy, Gd), for x up to 0.5. The excess rare earth ions partly fill the octahedral sites normally fully occupied by Ga3+, forming disordered pairs of corner-shared face-sharing magnetic tetrahedra.
Chen Yang +3 more
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Spectral functions of strongly correlated extended systems via an exact quantum embedding [PDF]
, 2015 Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath states was ...
Booth, George H., Chan, Garnet Kin-Lic
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Electrical Conductivity of Eclogitic Omphacite and Garnet at Water-Rich Conditions
Frontiers in Earth Science, 2022 Electrical conductivity of water-rich omphacite and garnet in eclogite was measured at 1 GPa and 200–800°C in a piston cylinder press and by a Solartron-1260 impedance/gain-phase analyzer at 106-1 Hz frequency. The water content of pre-annealed omphacite
Hanyong Liu +3 more
doaj +1 more source
Hilbert space renormalization for the many-electron problem [PDF]
, 2015 Renormalization is a powerful concept in the many-body problem. Inspired by the highly successful density matrix renormalization group (DMRG) algorithm, and the quantum chemical graphical representation of configuration space, we introduce a new ...
Chan, Garnet Kin-Lic, Li, Zhendong
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Inorganic Chemistry, 2023 A series of garnets of formula Er3+xGa5-xO12 is described, for which we report the crystal structures for both polycrystalline and single-crystal samples. The x limit in the garnet phase is between 0.5 and 0.6 under our conditions, with the Er fully occupying the normal garnet site plus half-occupying the octahedral site at x = 0.5 in place of the Ga ...
Chen Yang +7 more
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Excited state geometry optimization with the density matrix renormalization group as applied to polyenes [PDF]
, 2015 We describe and extend the formalism of state-specific analytic density matrix renormalization group (DMRG) energy gradients, first used by Liu et al (J. Chem. Theor.Comput. 9, 4462 (2013)).
Chan, Garnet Kin-Lic, Hu, Weifeng
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Density matrix embedding: A strong-coupling quantum embedding theory [PDF]
, 2012 We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such fragments are ...
Chan, Garnet Kin-Lic, Knizia, Gerald
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