Generation of pseudopotentials from correlated wave functions

Acioli, Paulo H.; Ceperley, David M.
June 1994
Journal of Chemical Physics;6/1/1994, Vol. 100 Issue 11, p8169
Academic Journal
The density matrix, or equivalently the natural orbitals play an essential role in determining the transferability of pseudopotentials to all orders of perturbation theory. In this work the one-particle density matrix and natural orbitals of Li, C, and Ne atoms are obtained using variational and diffusion Monte Carlo. Using these a pseudopotential is computed for the lithium atom.


Related Articles

  • Resonant hole localization and anomalous optical bowing in InGaN alloys. Bellaiche, L.; Mattila, T.; Wang, L.-W.; Wei, S.-H.; Zunger, A. // Applied Physics Letters;3/29/1999, Vol. 74 Issue 13, p1842 

    Demonstrates that alloying of GaN with In induces localization in the hole wave function using large supercell empirical pseudopotential calculations. Explanation of the exciton localization and composition-dependent band gap bowing coefficient in InGaN alloys; Wave function localization; Band...

  • The exchange potential in path integral studies: Analytical justification. Hall, Randall W. // Journal of Chemical Physics;8/1/1989, Vol. 91 Issue 3, p1926 

    We present analytical justification for our previously described exchange pseudopotential. We show how the fermi quantum partition function can be constructed from the Boltzmann (distinguishable particle) wave functions if the states that correspond to like-spin electrons occupying the same...

  • Reduction of the computational effort in quantum Monte Carlo calculations with pseudopotentials through a change of the projection operators. Flad, Heinz-Jürgen; Savin, Andreas; Preuss, Heinzwerner // Journal of Chemical Physics;7/1/1992, Vol. 97 Issue 1, p459 

    The usual form of nonlocal pseudopotentials which project the wave function on real spherical harmonics is inconvenient in quantum Monte Carlo calculations because the projection integrals are still functions of r. It is thus necessary to calculate the integral in every point of the simulation....

  • Analytical investigations of an electron-water molecule pseudopotential. I. Exact calculations on a model system. Turi, László; Gaigeot, Marie-Pierre; Levy, Nicolas; Borgis, Daniel // Journal of Chemical Physics;5/8/2001, Vol. 114 Issue 18 

    Exact quantum mechanical calculations on the excess electronic states of the electron-water molecule system have been performed in the static-exchange approximation. The computational model includes a steep, but smooth confining potential which keeps the excess electron in the vicinity of the...

  • NORM CONSERVING PSEUDOPOTENTIALS FOR C, N AND O ATOMS. Espejo, C.; Rey-González, Rafael R. // Revista Colombiana de Física;2006, Vol. 38 Issue 1, p305 

    A brief review of norm conserving pseudopotentials theory and its application for C, N and O atoms is made. From the eigenvalues and eigenfunctions of all-electron calculations performed on these atoms the pseudopotentials and pseudo wavefunctions are obtained.

  • Thermodynamically complete equations of state for nickel-titanium alloy. Swift, Damian C.; Niemczura, Johnathan G.; Paisley, Dennis L.; Johnson, Randall P.; Hauer, Allan; Hackenberg, Robert E.; Cooley, Jason; Thoma, Dan; Ackland, Graeme J. // Journal of Applied Physics;11/1/2005, Vol. 98 Issue 9, p093512 

    A thermodynamically complete equation of state for the compression and heating of near-equiatomic Ni–Ti alloy in the CsCl (B2) structure was predicted, based on quantum-mechanical calculations of the electron ground states and a Grüneisen lattice-thermal model. The quantum-mechanical...

  • Effect of different types of pseudopotentials on study of electronic dispersion for graphene and a (5,5) SWCNT. Khoshnevisan, B.; Tabatabaean, Z.S. // Applied Physics A: Materials Science & Processing;Aug2008, Vol. 92 Issue 2, p371 

    We study the electronic dispersion for a graphene sheet and also a (5,5) single wall carbon nanotube (SWCNT) by using the PWscf code from the ‘Quantum Espresso’ package. Two different types of pseudopotentials, ‘norm conserving’ and ‘ultra soft’, have been...

  • Influence of Spin-Orbit Interaction on Band Structure and Elastic Properties of PbTe. Radzyński, T.; Łusakowski, A. // Acta Physica Polonica, A.;Nov2009, Vol. 116 Issue 5, p954 

    Inclusion of spin-orbit interaction in density functional theory calculations of PbTe band structure leads to wrong results concerning the symmetry of valence and conduction band wave functions. Using two ab initio codes: OpenMX and Quantum Espresso we show that changing the spin-orbit coupling...

  • A general and efficient pseudopotential Fourier filtering scheme for real space methods using mask functions. Tafipolsky, Maxim; Schmid, Rochus // Journal of Chemical Physics;5/7/2006, Vol. 124 Issue 17, p174102 

    A scheme for the Fourier filtering of pseudopotentials in real space calculations is proposed, in order to reduce the artifact of positional energy dependence (“egg box” effect). It is based on an improved version of the mask function method poposed by Wang [Phys. Rev. B 64, 201107/1...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics