Correlated electron pseudopotentials for 3d-transition metals.

A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc - Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

[1]  G. Scuseria,et al.  An ab initio study of TiC: A comparison of different levels of theory including density functional methods , 1996 .

[2]  B. Alder,et al.  THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD , 2010 .

[3]  Ernest R. Davidson,et al.  Properties and Uses of Natural Orbitals , 1972 .

[4]  W. Meyer,et al.  Ground‐state properties of alkali dimers and their cations (including the elements Li, Na, and K) from ab initio calculations with effective core polarization potentials , 1984 .

[5]  Jianjun Jiang,et al.  Pressure‐induced phase transition and elastic properties of TiO2 polymorphs , 2009 .

[6]  D. Ceperley.  The statistical error of green's function Monte Carlo , 1986 .

[7]  J. F. Harrison.  Electronic structure of diatomic molecules composed of a first-row transition metal and main-group element (h-f). , 2000, Chemical reviews.

[8]  J. Haber,et al.  Structure and catalytic activity of double oxide system: Cu–Cr–O supported on MgF2 , 1999 .

[9]  L. Pacios,et al.  Core/valence partition and relativistic effects in effective potentials for transition metals , 1988 .

[10]  Kiyoshi Tanaka,et al.  Theoretical study of the TiC molecule: clarification of the ground state , 2003 .

[11]  Scheffler,et al.  Analysis of separable potentials. , 1991, Physical review. B, Condensed matter.

[12]  M. Pederson,et al.  IMPORTANCE OF NONLINEAR CORE CORRECTIONS FOR DENSITY-FUNCTIONAL BASED PSEUDOPOTENTIAL CALCULATIONS , 1999 .

[13]  R J Needs,et al.  Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior. , 2009, The Journal of chemical physics.

[14]  Leonard Kleinman,et al.  Efficacious Form for Model Pseudopotentials , 1982 .

[15]  Michael Dolg,et al.  Relativistic pseudopotentials: their development and scope of applications. , 2012, Chemical reviews.

[16]  R. Needs,et al.  Pseudopotentials for correlated electron systems. , 2013, Journal of Chemical Physics.

[17]  L. Kleinman.  Relativistic norm-conserving pseudopotential , 1980 .

[18]  S. Patil.  Susceptibility and polarizability of atoms and ions , 1985 .

[19]  R. Needs,et al.  Quantum Monte Carlo simulations of solids , 2001 .

[20]  Shirley,et al.  Many-body core-valence partitioning. , 1993, Physical review. B, Condensed matter.

[21]  Gediminas Gaigalas,et al.  Multiconfiguration electron density function for the ATSP2K-package , 2009, Comput. Phys. Commun..

[22]  E. Davidson,et al.  Asymptotic behavior of atomic and molecular wave functions. , 1980, Proceedings of the National Academy of Sciences of the United States of America.

[23]  Kirk A Peterson,et al.  Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn. , 2005, The Journal of chemical physics.

[24]  Matt Probert,et al.  First principles methods using CASTEP , 2005 .

[25]  Per Jönsson,et al.  Computational Atomic Structure: An MCHF Approach , 1997 .

[26]  L. Mitas,et al.  Study of Ne-core and He-core pseudopotential errors in the MnO molecule: Quantum Monte Carlo benchmark , 2013 .

[27]  M. Schlüter,et al.  Relativistic norm-conserving pseudopotentials , 1982 .

[28]  Claudia Filippi,et al.  Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations. , 2008, The Journal of chemical physics.

[29]  D. Ceperley,et al.  Generation of pseudopotentials from correlated wave functions , 1994 .

[30]  R. Needs,et al.  All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe. , 2005, Physical review. E, Statistical, nonlinear, and soft matter physics.

[31]  Martins,et al.  Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.

[32]  Kirk A. Peterson,et al.  Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited , 2002 .

[33]  许旱峤,et al.  Kirk-Othmer Encyclopedia of Chemical Technology数据库介绍及实例 , 2007 .

[34]  R. Needs,et al.  Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg. , 2005, The Journal of chemical physics.

[35]  D. Hamann,et al.  Norm-Conserving Pseudopotentials , 1979 .

[36]  W. Lester,et al.  Quantum Monte Carlo and related approaches. , 2012, Chemical reviews.

[37]  T. Phillips,et al.  Exotic fluoride molecules in IRC +10216: Confirmation of AlF and searches for MgF and CaF , 1994 .

[38]  Keiji Morokuma,et al.  Ab initio Molecular Orbital Studies of Catalytic Elementary Reactions and Catalytic Cycles of Transition-Metal Complexes , 1991 .

[39]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.