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Comptes rendus - Mathématique, ISSN 1631-073X, 06/2017, Volume 355, Issue 6, pp. 665 - 670
In Kohn–Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane wave expansions... 
MATHEMATICS | Projectors | Analysis | Methods
Journal Article
Computational Materials Science, ISSN 0927-0256, 2008, Volume 42, Issue 2, pp. 337 - 351
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 02/2019, Volume 150, Issue 5, p. 054101
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based... 
DENSITY | CHEMISTRY, PHYSICAL | ACCURATE | INTEGRATION SCHEME | ALLOYS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Exchanging | Density functional theory | Correlation | Partitioning | Mathematical analysis | Annan fysik | Fysik | Physical Sciences | Naturvetenskap | Natural Sciences | Other Physics Topics
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2016, Volume 12, Issue 11, pp. 5367 - 5378
Combining constrained density function theory (cDFT) with Marcus theory is an efficient and promising way to address charge transfer reactions. Here, we... 
PSEUDOPOTENTIALS | ELECTRON-TRANSFER | NONORTHOGONALITY PROBLEM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | COUPLINGS | Projectors | Constraints | Computation | Mathematical analysis | Cations | Wave functions | Charge transfer | Dynamical systems
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 01/2017, Volume 29, Issue 2, p. 024001
Quantum mechanical simulation of realistic models of nanostructured systems, such as nanocrystals and crystalline interfaces, demands computational methods... 
linear-scaling | nanomaterials | projector augmented waves | density functional theory | electronic structure | SYSTEM | MATRIX | PRESSURE | PHYSICS, CONDENSED MATTER | ELECTRONIC-STRUCTURE CALCULATIONS | PAW CODE
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2012, Volume 136, Issue 14, pp. 144103 - 144103-9
We derive equations for nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave (PAW) formalism. The discretization of the electrons is... 
CHEMISTRY, PHYSICAL | TIME | FORMALISM | APPROXIMATION | DENSITY-FUNCTIONAL THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Augmentation | Projectors | Bombardment | Vibration | Discretization | Mathematical analysis | Molecular dynamics | Formalism | Physics - Materials Science
Journal Article
Comptes rendus - Mathematique, ISSN 1631-073X, 06/2017, Volume 355, Issue 6, p. 665
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.crma.2017.05.004 
Projectors | Analysis
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 04/2016, Volume 116, Issue 8, pp. 644 - 650
The projector augmented wave (PAW) method was implemented in a quantum chemistry package that uses Lagrange‐sinc basis set, namely ACE‐Molecule. Its numerical... 
pseudopotential method | grid-based method | density functional theory | projector augmented wave method | KOHN-SHAM | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | QUANTUM SCIENCE & TECHNOLOGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GRID METHOD | EXCHANGE | HARTREE-FOCK | Density functionals | Projectors | Methods
Journal Article
Computer Physics Communications, ISSN 0010-4655, 10/2016, Volume 207, pp. 136 - 144
X-ray absorption and X-ray magnetic circular dichroism (XMCD) are very powerful tools for probing the orbital and spin moments of each atomic species orbital... 
VASP | DFT | First-principles | PAW | Ab-initio | XAS | XMCD | ABSORPTION-SPECTROSCOPY | SPIN | IRON | PHYSICS, MATHEMATICAL | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | NICKEL | ORBITAL-MAGNETIZATION | EDGES | SUM-RULES | Projectors | Spin coupling | Methods
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 08/2012, Volume 86, Issue 8
Using the fully relativistic projector augmented wave (PAW) approach, we address the relevance of spin-orbit coupling for the structural properties of several... 
Projectors | Splitting | Semiconductors | Condensed matter | Spin-orbit interactions | Scalars | Mathematical models | Lattice parameters
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 04/2012, Volume 85, Issue 15
We present an efficient implementation of a nonequilibrium Green's function method for self-consistent calculations of electron transport and forces in... 
Electric potential | Projectors | Green's functions | Condensed matter | Bias | Voltage | Transport | Gates
Journal Article
Computational Materials Science, ISSN 0927-0256, 05/2016, Volume 117, p. 306
Journal Article
Journal of Physics and Chemistry of Solids, ISSN 0022-3697, 06/2005, Volume 66, Issue 6, pp. 1128 - 1135
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2013, Volume 34, Issue 29, pp. 2557 - 2567
Journal Article
Computer Physics Communications, ISSN 0010-4655, 2001, Volume 135, Issue 3, pp. 329 - 347
Journal Article
CRYSTALS, ISSN 2073-4352, 10/2019, Volume 9, Issue 10, p. 507
The projector-augmented wave (PAW) method is used to calculate electric field gradients (EFG) for various PAW potentials. A variety of crystals containing... 
projector-augmented wave method | electric field gradient | SODIUM | N-14 | MATERIALS SCIENCE, MULTIDISCIPLINARY | efg | paw | LIQUID | TOTAL-ENERGY CALCULATIONS | CRYSTALLOGRAPHY | nuclear magnetic resonance | NQR | INITIO MOLECULAR-DYNAMICS | DEPENDENCE | PSEUDOPOTENTIALS | PRESSURE | nuclear quadrupole resonance | density functional theory | ELECTRIC-FIELD-GRADIENT
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 01/2014, Volume 89, Issue 4
The ab initio calculation of charged defect properties in solids is not straightforward because of the delicate interplay between the long-range Coulomb... 
Projectors | Charging | Coulomb friction | Condensed matter | Mathematical analysis | Pseudopotentials | Boundary conditions | Defects
Journal Article
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