✦ LIBER ✦

A general approach for calculating the electronic states of large molecular systems

✍ Scribed by Boris K. Novosadov; Oleg Yu. Nikitin; Lev A. Gribov

Book ID: 107806843
Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 877 KB
Volume: 268
Category: Article
ISSN: 0022-2860
DOI: 10.1016/0022-2860(92)85073-p

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Fragmentwise electronic-state calculatio

Fragmentwise electronic-state calculation for large molecular systems

✍ B. K. Novosadov; O. Yu. Nikitin 📂 Article 📅 1993 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 449 KB

Calculating the density of states for la

Calculating the density of states for large-scale molecular systems

✍ Chao Yang; Kazuhiko Fukui; Bobby G. Sumpter; Donald W. Noid; Robert E. Tuzun 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 86 KB 👁 2 views

Correlation effects in calculation of el

Correlation effects in calculation of electronic states for model molecular systems

✍ H. Chojnacki; Z. Laskowski 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 229 KB

State-of-the-art eigensolvers for electr

State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems

✍ Christof Vömel; Stanimire Z. Tomov; Osni A. Marques; A. Canning; Lin-Wang Wang; 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 190 KB

The band edge states determine optical and electronic properties of semiconductor nano-structures which can be computed from an interior eigenproblem. We study the reliability and performance of state-of-the-art iterative eigensolvers on large quantum dots and wires, focusing on variants of precondi

Calculation of the energy states in a ge

Calculation of the energy states in a general molecular potential model a new MSW approach

✍ L. Scheire; P. Phariseau 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 422 KB

New approach to the semiempirical calcul

New approach to the semiempirical calculation of atomic charges for polypeptides and large molecular systems

✍ Ulrich Sternberg; Frank–thomas Koch; Margit Möllhoff 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 658 KB

## Abstract Starting from the bond polarization theory (BPT), a new semiempirical method for the calculation of net atomic charges is developed. The bond polarization theory establishes a linear dependence of atomic charges from the bond polarization energy. This energy is calculated from the hybri