✦ LIBER ✦

Ab initio simulations of sodium using time-dependent density-functional theory

✍ Scribed by Theilhaber, Joachim

Book ID: 121663986
Publisher: The American Physical Society
Year: 1992
Tongue: English
Weight: 629 KB
Volume: 46
Category: Article
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.46.12990

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Nonadiabatic ab initio molecular dynamic

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

✍ Curchod, Basile ;Penfold, Thomas ;Rothlisberger, Ursula ;Tavernelli, Ivano 📂 Article 📅 2013 🏛 Walter de Gruyter GmbH 🌐 English ⚖ 597 KB

ChemInform Abstract: Ab-initio Simulatio

ChemInform Abstract: Ab-initio Simulations of Materials Using VASP: Density-functional Theory and Beyond

✍ Juergen Hafner 📂 Article 📅 2008 🏛 John Wiley and Sons ⚖ 15 KB 👁 2 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable v

Density functional theory for efficient

Density functional theory for efficient ab initio molecular dynamics simulations in solution

✍ Jean-Luc Fattebert; François Gygi 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 144 KB

## Abstract We present a density functional for first‐principles molecular dynamics simulations that includes the electrostatic effects of a continuous dielectric medium. It allows for numerical simulations of molecules in solution in a model polar solvent. We propose a smooth dielectric model func

Optimized molecular integration schemes

Optimized molecular integration schemes for density functional theory ab initio molecular dynamics simulations

✍ Volker Termath; Joachim Sauer 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 576 KB

Recently suggested improvements on molecular quadrature schemes are examined for use in ab initio molecular dynamics. The method is tested on three systems: the water molecule, its proton bound dimer H50~ and a hydrogen bound molecular complex of water. Significant savings over standard procedures f

Ab initio density functional theory: OEP

Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

✍ Grabowski, Ireneusz; Hirata, So; Ivanov, Stanislav; Bartlett, Rodney J. 📂 Article 📅 2002 🏛 American Institute of Physics 🌐 English ⚖ 466 KB

Efficient Formalism for Large-Scale Ab I

Efficient Formalism for Large-Scale Ab Initio Molecular Dynamics based on Time-Dependent Density Functional Theory

✍ Alonso, J. L.; Andrade, X.; Echenique, P.; Falceto, F.; Prada-Gracia, D.; Rubio, 📂 Article 📅 2008 🏛 The American Physical Society 🌐 English ⚖ 290 KB