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499
Efficient Execution of Parallel Electronic Structure Calculations on SMP Clusters?
, 2005
"... The General Atomic and Molecular Electronic Structure System (GAMESS) is a program for ab initio molecular quantum chemistry that places significant demands on the high-performance computing platforms. Certain electronic structure calculations are characterized by high consumption of a particular re ..."
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Cited by 1 (1 self)
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The General Atomic and Molecular Electronic Structure System (GAMESS) is a program for ab initio molecular quantum chemistry that places significant demands on the high-performance computing platforms. Certain electronic structure calculations are characterized by high consumption of a particular
Enabling the Efficient Use of SMP Clusters: The GAMESS/DDI Model
"... An important advance in cluster computing is the evolution from single processor clusters to multiprocessor SMP clusters. Due to the increased complexity in the memory model on SMP clusters, new approaches are needed for applications that make use of distributed-memory paradigms. This paper presents ..."
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Cited by 6 (2 self)
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presents new communications software developments that are designed to take advantage of SMP cluster hardware. Although the specific focus is on the central field of computational chemistry and materials science, as embodied in the popular electronic structure package GAMESS (General Atomic and Molecular
Surface-Stabilized Amorphous Germanium Nanoparticles for Lithium-Storage Material
"... Amorphous Ge nanoparticles with the particle size of 10 nm were prepared by capping butyl groups and were characterized using XAS, TEM, FT-IR reflectance, and electrochemical cycling. The XAS results for the first-cycle Ge nanoparticles exhibited either a little particle aggregation after reformatio ..."
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(General Atomic and Molecular Electronic Structure System) program suggested the formation of a very stable surface Ge-C bond that cannot be easily subjected to the subsequent chemical reactions. Initial charge capacity is 1470 mAh/g with an irreversible capacity ratio of 12%; no capacity fading
Array-Based Architecture for Molecular Electronics
- In Proceedings of the First Workshop on Non-Silicon Computation (NSC-1
, 2001
"... Advances in our basic scientific understanding at the molecular and atomic level place us on the verge engineering designer structures at the molecular scale. This introduces exciting opportunities to design computing systems at what may be the ultimate limits on device size. At this scale, we are f ..."
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Cited by 28 (2 self)
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Advances in our basic scientific understanding at the molecular and atomic level place us on the verge engineering designer structures at the molecular scale. This introduces exciting opportunities to design computing systems at what may be the ultimate limits on device size. At this scale, we
An m-representation approach to atomic structure:
, 1978
"... Abstract. Pilot calculations of atomic spectroscopy are reported, being based upon an m-scheme configuration interaction method in which Hartree-Fock wavefunctions are used to generate interaction integrals. The many-electron energy matrix is diagonalised using the Lanczos algorithm. The results obt ..."
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obtained agree with comparable configuration inter-action calculations encouraging the extension of the use of this method to molecular and other atomic systems. 1.
Probing the Electronic Structure of Small Molecular Anions by Photoelectron Imaging†
, 2002
"... We outline the methodology of negative-ion photoelectron imaging and general aspects of interpretation of the results using the CS2- and S2- anions as model systems. The CS2- images are recorded using 800, 530, 400, and 267 nm photons. The observed transitions result in the formation of CS2 in the X ..."
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Cited by 2 (0 self)
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comprising the ejected electron are determined. The application of this model to molecular anions is straightforward, if the parent molecular orbital resembles an atomic orbital, which is the case for S2-, but not CS2-. In the latter case, a different qualitative approach is proposed, which (i) relies upon
iComputing for Science (CFS) Ltd., CCLRC Daresbury Laboratory. Generalised Atomic and Molecular Electronic Structure System
, 2008
"... This document may be freely reproduced provided that it is reproduced ..."
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions.
- Computer Physics Communications,
, 2001
"... Abstract The pwpaw code is a plane wave implementation of the Projector Augmented Wave (PAW) method developed by Blöchl for electronic structure calculations within the framework of density functional theory. In addition to the self-consistent calculation of the electronic structure of a periodic s ..."
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Cited by 4 (2 self)
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. The pwpaw program finds the one-electron eigenfunctions and eigenvalues for a periodic system, and optionally optimizes or performs molecular dynamics on the atomic positions within the unit cell. Method of solution The program initializes the wavefunctions with a linear combination of atomic orbitals (LCAO
Laser-induced electron diffraction for probing rare gas atoms
- Phys. Rev. Lett. 109
, 2012
"... Recently, using midinfrared laser-induced electron diffraction (LIED), snapshots of a vibrating diatomic molecule on a femtosecond time scale have been captured [C. I. Blaga et al., Nature (London) 483, 194 (2012)]. In this Letter, a comprehensive treatment for the atomic LIED response is reported ..."
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Cited by 1 (1 self)
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is reported, a critical step in generalizing this imaging method. Electron-ion differential cross sections (DCSs) of rare gas atoms are extracted from measured angular-resolved, high-energy electron momentum distributions generated by intense midinfrared lasers. Following strong-field ionization, the high
Electronic structure calculations and molecular dynamics simulations with linear system-size scaling
, 1994
"... We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system size. The key features of our approach are (i) an orbital formul ..."
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such as liquid carbon – a disordered metallic system with differently coordinated atoms – the agreement between standard diagonalization schemes and our approach is very good. Our results establish the accuracy and reliability of the method for a wide class of systems and show that tight binding molecular
Results 1 - 10
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499
