Linear-scaling density functional theory
Simulations of nanocrystals under pressure : combining electronic enthalpy and linear scaling density functional theory
... a linear-scaling density-functional theory code of an electronic en- thalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems ...
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The potential of imogolite nanotubes as (co )photocatalysts : a linear scaling density functional theory study
... a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended ...
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Band structure interpolation using optimized local orbitals from linear scaling density functional theory
... to linear-scaling density functional theory (LS-DFT) that seek to achieve accuracy equivalent to plane-wave methods do so by optimizing in situ a set of local orbitals in terms of which ...
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Electrostatic interactions in finite systems treated with periodic boundary conditions : application to linear scaling density functional theory
... We noted also that two of the methods considered here can benefit from similar speedups by suitable treatment of Fourier transforms padded with zeroes. In both the cutoff Coulomb approach and the MIC approach, there is a ...
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Calculating optical absorption spectra for large systems using linear scaling density functional theory
... then reducing the number of states to that actually re- quired, regenerating the conduction density kernel and proceeding with the calculation. This first stage aims to overcome the problem of poor initial ...
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Linear scaling density functional theory using the projector augmented wave method
... novel linear-scaling approach to PAW, implemented within the ONETEP LS-DFT method [18, 19, ...ONETEP linear-scaling DFT code has been demonstrated to be suitable for large-scale simulations of ...
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Simulation of electron energy loss spectra of nanomaterials with linear scaling density functional theory
... electron density matrix using a highlyefficient set of in situ optimized local orbitals and sparse matrix techniques making use of a hybrid OpenMPMPI parallel stratergy ...
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Linear scaling time dependent density functional theory in the linear response formalism
... time-dependent density-functional theory (TDDFT) in the lin- ear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and ...achieves ...
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Coarse-Graining Kohn-Sham Density Functional Theory
... increasing system size and number of processors. We obtain ostensibly ideal convergence rate for the finite-element method, linear or O(N )-scaling with problem size and good parallel scalability. A ...
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Applications of large scale density functional theory in biology
... electron density partitioning in the design of a new class of environment-specific biological force fields [292, 234, ...electron density into atomic ...the density derived electrostatic and chemical ...
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Linear scaling time dependent density functional theory beyond the Tamm Dancoff approximation : obtaining efficiency and accuracy with in situ optimised local orbitals
... time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, ...
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Coordinate Scaling in Time-Independent Excited-State Density Functional Theory for Coulomb Systems
... exchange-correlation functional is not known even for the ground ...coordinate scaling, one can derive exact constraints that the excited-state functionals should ...Coordinate scaling has proved to ...
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Determination of secondary species in solution through pump selective transient absorption spectroscopy and explicit solvent TDDFT
... using linear-scaling Time-Dependent Density Functional Theory with an explicitly-modelled solvent and compared to the experimental ...
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Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory
... As a further example of uncertainty propagation we show the calculation of the energy band gap for a semicon- ductor, Si. Kohn-Sham DFT cannot reproduce the band gap of materials properly as a consequence of the lack of ...
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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) ...
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Stability of Quasilinear Dynamic Systems with after Effect
... In practice the coefficients of linear system can vary as a function of time and space coordinates. In this case two problems appear: searching for analytical criteria of stability of such systems and searching ...
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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 ...
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THEORETICAL STUDIES ON INCLUSION COMPLEXES OF CYCLODEXTRINS AND HYDROGEN BONDING
... absence of CDs. Stability of the complexes are estimated by interaction energies. Interaction energy of host-guest complexes are evaluated by using conformational search, docking protocols, molecular dynamics simulations ...
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Ab Initio calculation of parameters for electron and spin transport in organic crystals
... Since onetep performs a Γ − point calculation, all the energy eigenvalues can essentially be thought of as molecular levels and therefore only the lowest transitions are accessible. Here, we limit ourselves to solids ...
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Two dimensional surface waves in magnetohydrodynamics
... Following the previous linear calculations given in section 3, an equation is now derived for the z-component of the magnetic field equation (3.28). From the solution of equation (3.28) all other variables can be ...
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