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Quantum Monte Carlo method using phase-free random walks with slater determinants.
We develop a quantum Monte Carlo method for many fermions using random walks in the space of Slater determinants. An approximate approach is formulated with a trial wave function |Psi(T)> to controlExpand
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  • Open Access
Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule
The linearized-augmented-plane-wave (LAPW) method for thin films is generalized by removing the remaining shape approximation to the potential inside the atomic spheres. A new technique for solvingExpand
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ELECTRONIC-STRUCTURE STUDIES OF THE DIFFERENCES IN FERROELECTRIC BEHAVIOR OF BATIO3 AND PBTIO3
Abstract We have performed extensive self-consistent total energy calculations for PbTiO3 and BaTiO3 in order to better understand the origin of the ferroelectric instability in perovskites and theExpand
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Linearized augmented plane wave total energy calculations for ferroelectric BaTiO3
Abstract The ferroelectric instability in BaTiO3 has been studied using the full potential Linearized Augmented Plane Wave (LAPW) method. The energy wells for the soft mode distortion are deeper forExpand
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Heats of the helix–coil transitions of the poly A–poly U complexes
The heats of the conformational transitions of poly (A + U) and poly(A + 2U) were determined in a twin‐cell differential thermal analysis microcalorimeter capable of measuring heat effects of 25–35Expand
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The binding of Mg++ ions to polyadenylate, polyuridylate, and their complexes
  • H. Krakauer
  • Chemistry, Medicine
  • Biopolymers
  • 1 December 1971
The binding of Mg ++ to polyadenylate (poly A), Polyuridylate(poly U), and their complexes, poly (A + U) and poly (A + 2U), was studied by means of a technique in which the dye eriochrome black T isExpand
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Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis.
We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis and apply it to molecular systems with Gaussian basis sets. QMC methods inExpand
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  • Open Access
First-Principles Study of Piezoelectricity in PbTiO 3
Tables II and IV were incorrect. In Table II the previously calculated internal displacement gradients in the second and the fourth rows were incorrect, and in Table IVall previously calculatedExpand
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  • Open Access
Fermi Surfaces, Fermi Liquids, and High-Temperature Superconductors
Recent experimental results are beginning to limit seriously the theories that can be considered to explain high-temperature superconductivity. The unmistakable observations of a Fermi surface, byExpand
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Linearized augmented plane-wave method for the electronic band structure of thin films
We present a new method for treating the electronic structure of thin films which is based on a generalization of the bulk linearized augmented-plane-wave (LAPW) method. This method avoids using theExpand
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