✦ LIBER ✦

Calculation of the nonlinear susceptibilities of interacting homogeneous electron gas by the density functional method

✍ Scribed by V.S. Karakhtanov; E.G. Maksimov

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 304 KB
Volume: 48
Category: Article
ISSN: 0038-1098
DOI: 10.1016/0038-1098(83)90189-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Accurate calculation of core-electron bi

Accurate calculation of core-electron binding energies by the density-functional method

✍ Delano P. Chong 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 332 KB

Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation

The calculation of clusters of alkali me

The calculation of clusters of alkali metals by the density functional method

✍ Yu.A. Borisov 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 309 KB

The density functional due to Kixzhnits is used to calculate values of the equilibrium lattice parameters (a) and of the atomization energy (D) for alkali metals clusters M n (bee and fee structured Li clusters artd bee structured Na clusters), containing 9 to 100 atoms. The calculated values of a a

Difficulties in the calculation of elect

Difficulties in the calculation of electron spin resonance parameters using density functional methods

✍ H.U. Suter; V. Pleß; M. Ernzerhof; B. Engels 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 702 KB

Density functional theory is applied to the calculation of the isotropic hyperfine coupling constants in some small rt~&~ules. Various functionals are tested. The agreement of the calculated values to experimental data and values obtained from sophisticated ab initio methods depends on the function

The calculations of small molecular conf

The calculations of small molecular conformation energy differences by density functional method

✍ I.A. Topol; S.K. Burt 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 490 KB

The differences in the conformational energies for the gauche (G) and trans (T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with ge ometry optimization using different sets of calculation pa

Mobility Calculation of Quasi-Two-Dimens

Mobility Calculation of Quasi-Two-Dimensional Electron Gas by the Energy Loss Method

✍ A. L. Asatrian; A. L. Vartanian; A. A. Kirakosian 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 242 KB 👁 1 views

Application of the Sakurai-Sugiura proje

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

✍ Takashi Tsuchimochi; Masato Kobayashi; Ayako Nakata; Yutaka Imamura; Hiromi Naka 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 101 KB

## Abstract The Sakurai‐Sugiura projection (SS) method was implemented and numerically assessed for diagonalization of the Hamiltonian in time‐dependent density functional theory (TDDFT). Since the SS method can be used to specify the range in which the eigenvalues are computed, it may be an effici