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Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 08/2013, Volume 88, Issue 8
Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the... 
CASI2 | PHYSICS, CONDENSED MATTER | GAS | SYSTEMS | ELECTRONIC-STRUCTURE CALCULATIONS | DENSITY-FUNCTIONAL THEORY | AB-INITIO PSEUDOPOTENTIALS | Physics - Materials Science
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2007, Volume 126, Issue 12, p. 124101
Scalar-relativistic pseudopotentials and corresponding spin-orbit potentials of the energy-consistent variety have been adjusted for the simulation of the... 
MOLECULAR CALCULATIONS | DOUGLAS-KROLL TRANSFORMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TRANSITION-METAL ATOMS | COUPLED-CLUSTER METHODS | CONVERGENT BASIS-SETS | AB-INITIO PSEUDOPOTENTIALS | HARTREE-FOCK | GAUSSIAN-BASIS SETS | FIELD-IONIZATION SPECTROSCOPY | CORE POLARIZATION POTENTIALS
Journal Article
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
Chemical Physics, ISSN 0301-0104, 2005, Volume 311, Issue 1, pp. 227 - 244
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2017, Volume 146, Issue 20, p. 204107
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined... 
QUANTUM MONTE-CARLO | NORM-CONSERVING PSEUDOPOTENTIALS | WAVE-FUNCTIONS | GROUND-STATE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | ATOMS | B-NE | TRANSITION-METALS | CORE POLARIZATION POTENTIALS | GAUSSIAN-BASIS SETS | Pseudopotentials | Correlation | Mathematical analysis | Electrons | Physics - Materials Science | ARTICLES
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 01/1999, Volume 59, Issue 3, pp. 1758 - 1775
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived. It is shown that... 
PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | FIRST-PRINCIPLES | DENSITY-FUNCTIONAL CALCULATIONS | AB-INITIO CALCULATIONS | TOTAL-ENERGY CALCULATIONS | FORMALISM | BASIS-SET | TRANSITION-METALS | ELECTRONIC-STRUCTURE | SURFACES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2008, Volume 10, Issue 47, pp. 7109 - 7120
One obstacle in orbital-free density functional theory (OF-DFT) is the lack of accurate and transferable local pseudopotentials (LPSs). In this work, we build... 
QUASI-CONTINUUM METHOD | VACANCY-FORMATION ENERGY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | FINDING SADDLE-POINTS | PATHS | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | AB-INITIO PSEUDOPOTENTIALS | TRANSITION-METALS | ELECTRON-SYSTEMS | DISLOCATION NUCLEATION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2003, Volume 118, Issue 2, pp. 487 - 496
Gaussian (14s13p10d8f6g)/[6s6p5d4f3g] atomic natural orbital valence basis sets have been generated for relativistic energy-consistent small-core actinide... 
CONFIGURATION-INTERACTION CALCULATIONS | VIBRATIONAL FREQUENCIES | IONIZATION MASS-SPECTROSCOPY | DENSITY-FUNCTIONAL CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DIRAC-HARTREE-FOCK | RARE-EARTH ELEMENTS | SPIN-ORBIT OPERATORS | X = F | ADJUSTED ABINITIO PSEUDOPOTENTIALS
Journal Article
physica status solidi (b), ISSN 0370-1972, 04/2006, Volume 243, Issue 5, pp. 1063 - 1079
We describe the formalism, as well as numerical and implementation issues behind PARSEC – the pseudopotential algorithm for real‐space electronic structure... 
61.46.+w | 73.22.–f | 71.15.Mb | SI CLUSTERS | POLARIZABILITIES | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | TOTAL-ENERGY | SEMICONDUCTOR | NANOCRYSTALS | AB-INITIO CALCULATIONS | QUANTUM CONFINEMENT | ABSORPTION-SPECTRA | DENSITY-FUNCTIONAL THEORY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2001, Volume 115, Issue 16, pp. 7348 - 7355
Gaussian (14s13p10d8f6g)/[6s6p5d4f3g] atomic natural orbital valence basis sets have been derived for relativistic energy-consistent small-core lanthanide... 
CONFIGURATION-INTERACTION CALCULATIONS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DIRAC-HARTREE-FOCK | THERMOCHEMICAL PROPERTIES | RARE-EARTH ELEMENTS | ACTINIDE CONTRACTION | ADJUSTED ABINITIO PSEUDOPOTENTIALS | ELECTRONIC-STRUCTURE | EXCITED-STATES | MOLECULES
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2017, Volume 13, Issue 8, pp. 3684 - 3695
The accuracy of local pseudopotentials (LPSs) is one of two major determinants of the fidelity of orbital-free density functional theory (OFDFT) simulations.... 
PRESSURE | MOLECULAR-DYNAMICS | METALS | FORM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | MODEL | LITHIUM | AB-INITIO PSEUDOPOTENTIALS | SCATTERING
Journal Article
Computational Materials Science, ISSN 0927-0256, 03/2016, Volume 114, pp. 128 - 134
Journal Article