4

Symmetry and spin density functional theory

Year:
1988
Language:
english
File:
PDF, 834 KB
english, 1988
5

Jahn-Teller effect in density-functional theory

Year:
2019
Language:
english
File:
PDF, 1.76 MB
english, 2019
6

Relating carbon tubules

Year:
1994
Language:
english
File:
PDF, 534 KB
english, 1994
7

Constraints on small graphitic helices

Year:
1994
Language:
english
File:
PDF, 419 KB
english, 1994
8

Direct quantum chemical integral evaluation

Year:
2001
Language:
english
File:
PDF, 203 KB
english, 2001
17

Analytic and Variational Xα in the Slater−Roothaan Method

Year:
2003
Language:
english
File:
PDF, 74 KB
english, 2003
18

Angular momentum in solid-harmonic-Gaussian integral evaluation

Year:
2003
Language:
english
File:
PDF, 326 KB
english, 2003
21

Variationally fitting the total electron-electron interaction

Year:
2016
Language:
english
File:
PDF, 199 KB
english, 2016
23

Accurate density functional calculations on large systems

Year:
1996
Language:
english
File:
PDF, 822 KB
english, 1996
24

Density perturbation theory

Year:
2015
Language:
english
File:
PDF, 649 KB
english, 2015
25

Accurate density-functional calculations on large systems

Year:
1997
Language:
english
File:
PDF, 190 KB
english, 1997
29

General degeneracy in density functional perturbation theory

Year:
2017
Language:
english
File:
PDF, 495 KB
english, 2017
30

Quantum chemical molecular dynamics

Year:
1998
Language:
english
File:
PDF, 194 KB
english, 1998
32

Three-center Gaussian-type-orbital integral evaluation using solid spherical harmonics

Year:
1990
Language:
english
File:
PDF, 491 KB
english, 1990
37

Optimization of analytic density functionals by parallel genetic algorithm

Year:
2008
Language:
english
File:
PDF, 175 KB
english, 2008
38

, to graphene

Year:
2013
Language:
english
File:
PDF, 679 KB
english, 2013
41

Variational fitting methods for electronic structure calculations

Year:
2010
Language:
english
File:
PDF, 200 KB
english, 2010
42

Rearrangements in Negatively Charged Ammonium Nitrate Clusters

Year:
1994
Language:
english
File:
PDF, 1.13 MB
english, 1994
43

Octahedral C48 and Uniform Strain

Year:
1994
Language:
english
File:
PDF, 203 KB
english, 1994
44

The role of alternative geometries in alkali–halide clusters

Year:
1986
Language:
english
File:
PDF, 652 KB
english, 1986
48

Generalized Gaunt coefficients

Year:
2002
Language:
english
File:
PDF, 82 KB
english, 2002
49

A single-center expansion for H2+ wavefunctions

Year:
1975
Language:
english
File:
PDF, 436 KB
english, 1975