𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Introducing PROFESS: A new program for orbital-free density functional theory calculations

✍ Scribed by Gregory S. Ho; Vincent L. Lignères; Emily A. Carter

Book ID
108107505
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
919 KB
Volume
179
Category
Article
ISSN
0010-4655

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Development of a new density functional
Development of a new density functional program for all-electron calculation of proteins
✍ Fumitoshi Sato; Yasuhiro Shigemitsu; Isao Okazaki; Shuuichi Yahiro; Masahiro Fuk 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 581 KB

In this article, we propose a new molecular orbital program for allelectron calculation of proteins which is based on density functional theory. To carry it Ž . out in a fully analytical way, we adopted the pure-analytical X ␣ method and modified it for saving a lot of memories for large-scale calcu

A new method for incorporating solvent e
A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity
✍ Thanh N. Truong; Eugene V. Stefanovich 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 489 KB

A new method for calculating the solvation energy of an arbitrary shape solute is presented. In this method, the solvent is treated as a homogeneous dielectric medium with a cavity. The solvation energy is presented in the Hartree-Fock-Roothaan form, which can be incorporated into both molecular orb