[PDF] Top 20 Recent Progress in Lattice Density Functional Theory
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Recent Progress in Lattice Density Functional Theory
... Density-functional theory (DFT) is currently the most widespread method of determining the electronic properties of matter from first principles ...this theory, although far from being ... See full document
26
Electronic Structure and Lattice Vibrations of Ca2CuO2Cl2: a hybrid density functional study
... B3LYP functional is ...hybrid density functionals depend strongly on the weight of HF exchange used; in a range of insulating cuprates, pre- dicted magnitudes of exchange coupling constants increased by a ... See full document
6
Uniform magnetic fields in density functional theory
... Kohn–Sham theory, with focus on invariance with respect to gauge degrees of freedom and additive separability of the exchange–correlation ...current density or canonical momenta. We also comment on a ... See full document
27
Nuclear fission in covariant density functional theory
... The recent progress in the microscopic description of fission barriers within covariant density functional theory (CDFT) [5] is briefly reviewed in the current manuscript with the main ... See full document
6
Density Functional Theory Embedding for Correlated Wavefunctions
... significant progress contributed by this thesis to the development of embedded density functional theory for the treatment of correlated ...MP2 theory, and it proved very ...MP2 ... See full document
147
Applications of large scale density functional theory in biology
... in recent years, we have started to investigate the use of atoms-in-molecule (AIM) electron density partitioning in the design of a new class of environment-specific biological force fields [292, 234, ... See full document
61
Coarse-Graining Kohn-Sham Density Functional Theory
... Inspite of these advances, the study of crystal defects at realistic concentrations remains in- tractable. Defects present a unique challenge since both the electronic structure of the core as well as the long range ... See full document
151
Density-functional theory of polar insulators
... solids. Recent theoretical advances have shown that it can also conveniently be determined, up to a quantum, from a Berry phase of the corre- lated many-body wavefunction of the bulk ... See full document
14
Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory
... In Section 2, we present the basics of DFT and the formulation of a linear model for the exchange energy func- tional. Next, in Section 3, we detail the Bayesian linear regression framework used to obtain the coe ffi ... See full document
30
Persistent current and Drude weight for the one dimensional Hubbard model from current lattice density functional theory
... In the present work, we extend the CLDFT construction of [54] to the repulsive Hubbard model. The newly proposed functional is then used to investigate total energies, persistent currents and Drude weights of a ... See full document
14
Recent progress in applying lattice QCD to kaon physics
... points use RI-MOM scheme while the two green ones use RI-SMOM scheme and the orange one uses 1-loop lattice perturbation theory. Including the new RBC-UKQCD updates, all RI-MOM results are compatible among ... See full document
24
Recent progress on jet substructure theory
... experimental data from the ATLAS collaboration [20] taken at √ s = 7 TeV. The dashed black lines and the yellow error bands show the purely perturbative results at next-to-leading logarithmic (NLL) accuracy. The red ... See full document
6
Syntheses, Geometrical and Electronic Structure of Alkyladamantanes and Their Thermodynamic Characteristic According to the Density Functional Theory
... the density functional theory using Becke’s three-parameter (B3) gradient-corrected functional series [15] and the Lee–Yang exchange-correlation functional series (LYP) ... See full document
6
Hadron spectroscopy from lattice quantum chromodynamics
... a lattice calcula- tion, a state is identified as a candidate hybrid when it has a relatively large overlap onto an operator that is proportional to the field strengh tensor (the commutator of two covariant ... See full document
7
Hadronic light-by-light contribution to (g - 2)μ: a dispersive approach
... While the central value is in the ballpark of what had been obtained in Ref. [17], and much larger (in absolute value) than the estimate provided in Ref. [19] which was based on the hidden gauge model, the greatest ... See full document
18
Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems
... It should be noted that the present formulation of the hybrid method cannot treat biomolecules that do not fit in- side the KS atomic box, since the FDOF method is currently limited to solvent molecules. This limitation ... See full document
9
Meson spectroscopy, resonances and scattering on the lattice
... by lattice QCD: four-dimensional space-time is discretised on a finite four-dimensional hyper- cubic lattice and the calculation of quantities in the path integral formulation then becomes an ordinary (but ... See full document
10
Electronic and Thermal Properties of Graphenic Systems.
... the density of states as k → K. More specifically, the density of state tends to zero linearly for the massless Dirac fermions of MLG while it is a constant in BLG leading to a peculiar ... See full document
102
Density functional theory of charged, hard-sphere fluids
... energy functional for charged, hard sphere fluids is presented. This functional is designed for systems with large density variations, but may also be applied to systems without such ...ES ... See full document
10
Machine learning density functional theory for the Hubbard model
... In particular, we show that the neural network returns a ground-state energy numerically indistinguishable from that obtained by exact diagonalization and, most importantly, that the fun[r] ... See full document
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