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First-principles calculation methods for obtaining scattering waves to investigate transport properties of nanostructures
Recent developments in the fabrication and investigation of atomic-sized conductors have
enabled the construction of electronic devices of less than 100 nanometers. In this review …
enabled the construction of electronic devices of less than 100 nanometers. In this review …
PARSEC–the pseudopotential algorithm for real‐space electronic structure calculations: recent advances and novel applications to nano‐structures
We describe the formalism, as well as numerical and implementation issues behind
PARSEC–the pseudopotential algorithm for real‐space electronic structure calculations. Its …
PARSEC–the pseudopotential algorithm for real‐space electronic structure calculations. Its …
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
BerkeleyGW is a massively parallel computational package for electron excited-state
properties that is based on the many-body perturbation theory employing the ab initio GW …
properties that is based on the many-body perturbation theory employing the ab initio GW …
[ספר][B] Ab initio molecular dynamics: basic theory and advanced methods
D Marx, J Hutter - 2009 - books.google.com
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …
complex molecular systems and processes, including chemical reactions, by unifying …
Self-consistent-field calculations using Chebyshev-filtered subspace iteration
The power of density functional theory is often limited by the high computational demand in
solving an eigenvalue problem at each self-consistent-field (SCF) iteration. The method …
solving an eigenvalue problem at each self-consistent-field (SCF) iteration. The method …
Optical excitations in organic molecules, clusters, and defects studied by first-principles Green's function methods
Spectroscopic and optical properties of nanosystems and point defects are discussed within
the framework of Green's function methods. We use an approach based on evaluating the …
the framework of Green's function methods. We use an approach based on evaluating the …
Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration
Solving the Kohn-Sham eigenvalue problem constitutes the most computationally expensive
part in self-consistent density functional theory (DFT) calculations. In a previous paper, we …
part in self-consistent density functional theory (DFT) calculations. In a previous paper, we …
Finite element methods in ab initio electronic structure calculations
JE Pask, PA Sterne - … and Simulation in Materials Science and …, 2005 - iopscience.iop.org
We review the application of the finite element (FE) method to ab initio electronic structure
calculations in solids. The FE method is a general approach for the solution of differential …
calculations in solids. The FE method is a general approach for the solution of differential …
Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
Kohn–Sham density functional theory is one of the most widely used electronic structure
theories. In the pseudopotential framework, uniform discretization of the Kohn–Sham …
theories. In the pseudopotential framework, uniform discretization of the Kohn–Sham …
Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations
The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately,
the fundamental gap is not generally equal to the Kohn-Sham gap of density functional …
the fundamental gap is not generally equal to the Kohn-Sham gap of density functional …