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Journal of Physics Condensed Matter, ISSN 0953-8984, 06/2018, Volume 30, Issue 27, p. 275501
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our... 
norm-conserving pseudopotentials | ab initio calculations | density functional theory | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | NOBEL LECTURE | SEMICONDUCTORS | SOLIDS | ULTRASOFT PSEUDOPOTENTIALS | GAS | STATE | ELECTRONIC-STRUCTURE
Journal Article
J Phys Soc Jpn, ISSN 0031-9015, 10/2013, Volume 82, Issue 10, pp. 105002 - 105002-2
Journal Article
Computer Physics Communications, ISSN 0010-4655, 2006, Volume 174, Issue 1, pp. 24 - 29
The introduction of ultrasoft pseudopotentials transforms the Schrödinger equation into a generalised eigenvalue problem with metric S, and in order to obtain... 
Electronic structure | Eigenvalue problem | Ultrasoft pseudopotentials | Preconditioning | ultrasoft pseudopotentials | MOLECULAR-DYNAMICS | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | electronic structure | PHYSICS, MATHEMATICAL | GRADIENTS | eigenvalue problem | preconditioning
Journal Article
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, ISSN 0031-9015, 10/2013, Volume 82, Issue 10
Journal Article
Applied Physics Letters, ISSN 0003-6951, 07/2013, Volume 103, Issue 1, p. 13105
Monolayer alpha-graphyne was recently proposed as a new all-carbon material having an electronic spectrum consisting of Dirac cones. Based on a... 
ULTRASOFT PSEUDOPOTENTIALS | PHYSICS, APPLIED
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 12/2018, Volume 124, Issue 24, p. 245702
Diffusion of lithium (Li) in uniformly gallium (Ga)-doped monocrystalline bulk zinc oxide (ZnO) is studied over a wide temperature range (500–1150 ° C) and is... 
ULTRASOFT PSEUDOPOTENTIALS | PHYSICS, APPLIED | DIFFUSION
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2008, Volume 78, Issue 7
We present a real-space method for electronic-structure calculations of systems with general full or partial periodicity. The method is based on the... 
ACCELERATION | PHYSICS, CONDENSED MATTER | TOTAL-ENERGY | BOUNDARY-CONDITIONS | ALGORITHM | ULTRASOFT PSEUDOPOTENTIALS | SURFACE | ORBITALS | BASIS-SETS | ELECTRONIC-STRUCTURE CALCULATIONS | DENSITY-FUNCTIONAL THEORY
Journal Article
APPLIED PHYSICS LETTERS, ISSN 0003-6951, 09/2007, Volume 91, Issue 10, p. 101904
The structural, elastic, and electronic properties of TcB2 and recent synthesized superhard ReB2 were studied by the first-principles calculations. Both ReB2... 
ULTRASOFT PSEUDOPOTENTIALS | DIBORIDE | PHYSICS, APPLIED
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 12/2010, Volume 22, Issue 50, p. 505501
In the present work, we compare the thermal contribution of electrons to thermodynamic functions of metals in different models at high densities and electron... 
PHYSICS, CONDENSED MATTER | SOLIDS | ULTRASOFT PSEUDOPOTENTIALS | ATOMS | FORMALISM | EXCHANGE | MOLECULES
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 12/2015, Volume 118, Issue 23, p. 235703
The electronic structure and thermoelectric properties of MTl9Te6 (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann... 
ULTRASOFT PSEUDOPOTENTIALS | TL9BITE6 | PHYSICS, APPLIED
Journal Article
Computer Physics Communications, ISSN 0010-4655, 04/2014, Volume 185, Issue 4, pp. 1246 - 1254
In the Projector Augmented Wave (PAW) method developed by Blöchl (1994), a PAW data file is needed for each element, taking the role of the pseudopotential... 
ATOMPAW | PAW atomic data | ABINIT | ULTRASOFT PSEUDOPOTENTIALS | IMPLEMENTATION | TOTAL-ENERGY CALCULATIONS | ELECTRONIC-STRUCTURE CALCULATIONS | PAW CODE | PHYSICS, MATHEMATICAL | AB-INITIO PSEUDOPOTENTIALS | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | SOLIDS | DENSITY-FUNCTIONAL THEORY | XML (Document markup language) | Projectors
Journal Article
Physical Review B, Condensed Matter and Materials Physics, ISSN 1098-0121, 2010, Volume 81, Issue 11, p. 115427
Based on ab initio calculations we identify possible scenarios for the Kondo effect due to Co adatoms on graphene. General symmetry arguments show that for... 
ULTRASOFT PSEUDOPOTENTIALS | IMPURITY | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 0163-1829, 2000, Volume 61, Issue 7, pp. 4576 - 4587
We demonstrate the general ability of an extreme softening of non-normconserving Vanderbilt pseudopotentials. We discuss the important case of first-row... 
NORM-CONSERVING PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | METALS | GAN | AB-INITIO | HYDROGENATED DIAMOND SURFACES | ULTRASOFT PSEUDOPOTENTIALS | CONVERGENCE | PLANE-WAVE CALCULATIONS
Journal Article
Journal of the Physical Society of Japan, ISSN 0031-9015, 07/2017, Volume 86, Issue 7
The arrangement of anionic tetrahedra in Zintl compounds plays a key role in determining their thermoelectric properties. We manifest this idea by... 
PHYSICS, MULTIDISCIPLINARY | ULTRASOFT PSEUDOPOTENTIALS | PERFORMANCE
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... 
ULTRASOFT PSEUDOPOTENTIALS | NORM-CONSERVING PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | SYSTEMS | FORMALISM | POTENTIALS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2014, Volume 10, Issue 6, pp. 2355 - 2362
The accurate description of the thermodynamic and dynamical properties of liquid water from first-principles is a very important challenge to the theoretical... 
DENSITY | HARTREE-FOCK PSEUDOPOTENTIALS | APPROXIMATION | 1ST PRINCIPLES SIMULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | ULTRASOFT PSEUDOPOTENTIALS | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | EFFICIENCY | INITIO MOLECULAR-DYNAMICS | ACCURACY
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 04/2018, Volume 123, Issue 16, p. 161528
Synchrotron X-ray absorption near edge structure (XANES) measurements of F K-edge in conjunction with first-principles calculations are used to identify the... 
ULTRASOFT PSEUDOPOTENTIALS | DOPING ASYMMETRY | PHYSICS, APPLIED | GAAS | SEMICONDUCTORS
Journal Article
Applied Physics Letters, ISSN 0003-6951, 02/2007, Volume 90, Issue 6, pp. 061922 - 061922-3
The authors propose marcasite Os N 2 as a structure of the experimentally synthesized orthorhombic Os N 2 compound. From the first-principles calculations,... 
ULTRASOFT PSEUDOPOTENTIALS | AUGMENTED-WAVE METHOD | PHYSICS, APPLIED
Journal Article
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