formalism ↑ J. Paier, M. Marsman, and G. Kresse, Phys. Rev. B 78, 121201 (2008). ↑ M. Kaltak, J. Klimeš, and G. Kresse, Phys. Rev. B 90, 054115 (2014). ↑ H...
22 KB (3,728 words) - 14:36, 20 February 2024
that use this tag ↑ a b M. Shishkin and G. Kresse, Phys. Rev. B 74, 035101 (2006). ↑ a b M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007). ↑ a b c...
34 KB (5,119 words) - 09:01, 21 February 2024
Schimka, J. Harl, and G. Kresse, J. Chem. Phys. 134, 024116 (2011). ↑ I. C. Gerber, J. G. Ángyán, M. Marsman, and G. Kresse, Range separated hybrid density...
4 KB (591 words) - 08:50, 6 March 2024
Picozzi, D. D. Sarma, C. Franchini, and G. Kresse, Sci. Rep. 6, 28618 (2016). ↑ a b A. Tal, P. Liu, G. Kresse, A. Pasquarello, Accurate optical spectra...
13 KB (1,912 words) - 17:34, 7 February 2024
and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007). ↑ a b M. Shishkin and G. Kresse, Phys. Rev. B 74, 035101 (2006). ↑ a b M. Shishkin and G. Kresse, Phys...
14 KB (4,194 words) - 14:45, 20 February 2024
been derived by Kresse and Joubert, and the generalization of the PAW method to non collinear magnetism has been discussed by Hobbs, Kresse and Hafner. We...
12 KB (3,011 words) - 08:32, 19 October 2023
Phys. Rev. B 72, 085108 (2005). ↑ A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008). ↑ A...
5 KB (604 words) - 14:19, 7 March 2023
(1995). ↑ M. Kaltak, J. Klimeš, and G. Kresse, Phys. Rev. B 90, 054115 (2014). ↑ J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B 81, 115126 (2010). ↑ J...
12 KB (4,418 words) - 09:03, 21 February 2024
Examples that use this tag ↑ M. Shishkin and G. Kresse, Phys. Rev. B 74, 035101 (2006). ↑ M. Unzog, A. Tal, G. Kresse, Phys. Rev. B 106, 155133 (2022)....
7 KB (1,013 words) - 12:17, 29 March 2023
GGA_COMPAT, LASPH, AMIX_MAG, BMIX_MAG, Examples that use this tag ↑ Hobbs, D., G. Kresse, and J. Hafner, Fully unconstrained noncollinear magnetism within the projector...
3 KB (361 words) - 12:25, 26 September 2023
Examples that use this tag ↑ J. Harl and G. Kresse, Phys. Rev. B 77, 045136 (2008). ↑ J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B 81, 115126 (2010). ↑ J...
2 KB (474 words) - 14:18, 24 April 2023
recommend the seminal papers by Kresse and Furthmüller. ↑ G. Kresse and J. Furthmüller, Comp. Mater. Sci. 6, 15 (1996) ↑ G. Kresse and J. Furthmüller, Phys....
7 KB (608 words) - 21:27, 13 November 2023
graphiteBinding_mdb.tgz ↑ a b S. Lebègue, J. Harl, Tim Gould, J. G. Ángyán, G. Kresse, and J. F. Dobson, Phys. Rev. Lett. 105, 196401 (2010). Overview > fcc Si >...
4 KB (630 words) - 13:25, 14 November 2019
graphiteBinding_ts.tgz ↑ S. Lebègue, J. Harl, Tim Gould, J. G. Ángyán, G. Kresse, and J. F. Dobson, Phys. Rev. Lett. 105, 196401 (2010). Overview > fcc Si >...
4 KB (662 words) - 13:25, 14 November 2019
Phys. Chem. 98, 11623 (1994). ↑ J. Paier, R. Hirschl, M. Marsman, and G. Kresse, J. Chem. Phys. 122, 234102 (2005). ↑ a b c J. Heyd, G. E. Scuseria, and...
13 KB (2,857 words) - 12:25, 19 October 2023
Marsman, A. Grüneis, J. Paier, and G. Kresse, J. Chem. Phys. 130, 184103 (2009). ↑ T. Schäfer, B. Ramberger, and G. Kresse, J. Chem. Phys. 146, 104101 (2017)...
5 KB (503 words) - 10:20, 19 July 2022
SAXIS. ↑ M. Schüler, O.E. Peil, G.J. Kraberger, R. Pordzik, M. Marsman, G. Kresse, T.O. Wehling, and M. Aichhorn, J. Phys.: Condens. Matter 30, 475901 (2018)...
8 KB (1,244 words) - 11:48, 7 February 2024
of GW calculations. ↑ J. Harl and G. Kresse, Phys. Rev. B 77, 045136 (2008). ↑ J. Klimeš, M. Kaltak, and G. Kresse, Phys. Rev. B 90, 075125 (2014)....
5 KB (784 words) - 14:07, 24 April 2023
ML_IALGO_LINREG Examples that use this tag ↑ R. Jinnouchi, F. Karsai, and G. Kresse, Phys. Rev. B 100, 014105 (2019)....
2 KB (181 words) - 11:42, 15 May 2023
KPAR, ALGO Examples that use this tag ↑ T. Schäfer, B. Ramberger, and G. Kresse, J. Chem. Phys. 146, 104101 (2017)....
713 bytes (70 words) - 06:32, 21 February 2024
BSE calculations Examples that use this tag ↑ T. Sander, E. Maggio and G. Kresse, Phys. Rev. B 92, 045209 (2015)....
1,010 bytes (99 words) - 10:19, 7 April 2022
WPLASMAI See also: Examples that use this tag ↑ M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006)....
4 KB (544 words) - 15:09, 2 February 2024
charge density using atomic charge densities is done (eq. (9.8) in thesis G. Kresse). This switch is convenient for all kind of geometry optimizations (ionic...
2 KB (277 words) - 09:51, 19 April 2024
that use this tag ↑ a b c S. Steiner, S. Khmelevskyi, M. Marsman, and G. Kresse, Phys. Rev. B 93, 224425 (2016)....
10 KB (1,079 words) - 12:10, 25 September 2023
LSMP2LT, KPAR Examples that use this tag ↑ T. Schäfer, B. Ramberger, and G. Kresse, J. Chem. Phys. 146, 104101 (2017)....
673 bytes (67 words) - 06:30, 21 February 2024
threads per rank: 2 KPAR = 128 ↑ a b c T. Schäfer, B. Ramberger, and G. Kresse, J. Chem. Phys. 146, 104101 (2017)....
3 KB (453 words) - 10:12, 19 July 2022
Lett. 415, 100 (2005). ↑ I. C. Gerber, J. G. Ángyán, M. Marsman, and G. Kresse, Range separated hybrid density functional with long-range Hartree-Fock...
1 KB (173 words) - 05:39, 20 October 2023
interaction set by AEXX. BSE calculations ↑ T. Sander, E. Maggio, and G. Kresse, Beyond the Tamm-Dancoff approximation for extended systems using exact...
837 bytes (140 words) - 08:30, 20 October 2023
Lahnsteiner, F. Karsai, G. Kresse, and M. Bokdam, Phys. Rev. Lett. 122, 225701 (2019). ↑ R. Jinnouchi, F. Karsai, and G. Kresse, Phys. Rev. B 100, 014105...
35 KB (7,244 words) - 13:25, 24 April 2024
S. Picozzi, D. D. Sarma, C. Franchini, and G. Kresse, Sci. Rep. 6, 28618 (2016). ↑ A. Grüneis, G. Kresse, Y. Hinuma, and F. Oba, Phys. Rev. Lett. 112,...
4 KB (745 words) - 06:30, 21 February 2024
PHON_NTLIST, PHON_TLIST ↑ a b F. Karsai, M. Engel, E. Flage-Larssen, and G. Kresse, New J. of Phys. 20, 123008 (2018). ↑ a b M. Zacharias and F. Giustino,...
4 KB (585 words) - 14:43, 20 February 2024
io ↑ J. Sun, M. Marsman, G. Csonka, A. Ruzsinszky, P. Hao, Y.-S. Kim, G. Kresse, and J. P. Perdew, Phys. Rev. B 84, 035117 (2011). ↑ Y. Zhao and D. G. Truhlar...
13 KB (2,066 words) - 15:54, 25 March 2024
first-principles total-energy calculations, Phys. Rev. B 44, 13063 (1991). ↑ G. Kresse, Unpublished....
6 KB (662 words) - 13:12, 20 October 2023
diel.electron.dat & xmgrace -nxy diel.ion.dat ↑ M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006). ↑ M....
8 KB (1,185 words) - 13:13, 11 November 2021
calculations Examples that use this tag ↑ B. Ramberger, T. Schäfer and G. Kresse, Phys. Rev. Lett 118, 106403 (2017)....
1 KB (118 words) - 06:31, 21 February 2024
C. Payne, and J.D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992). ↑ G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996)....
15 KB (2,190 words) - 12:06, 18 October 2023
Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006). ↑ a b M. Shishkin and G. Kresse, Phys. Rev. B 74, 035101...
10 KB (1,580 words) - 21:03, 27 September 2022
issues with the KPAR flag first. ↑ a b c T. Schäfer, B. Ramberger, and G. Kresse, J. Chem. Phys. 148, 064103 (2018)....
5 KB (777 words) - 10:27, 19 July 2022
Rev. B 94, 075125 (2016). ↑ F. Karsai, M. Engel, E. Flage-Larssen, and G. Kresse, New J. of Phys. 20, 123008 (2018)....
4 KB (825 words) - 14:44, 20 February 2024
in POTCAR files. The distributed PAW potentials have been generated by G. Kresse following the recipes discussed in , whereas the PAW method has been first...
35 KB (3,787 words) - 15:58, 16 February 2024
(1960). ↑ T. Matsubara, Prog. Theor. Phys. 14, 351 (1955). ↑ M. Kaltak and G. Kresse, Phys. Rev. B. 101, 205145 (2020)....
2 KB (452 words) - 06:32, 21 February 2024
it is only efficient for hybrid functionals (HF-type calculations). ↑ G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996)....
2 KB (210 words) - 14:43, 8 April 2022
Phonons: Theory, Phonons from finite differences ↑ M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006). ↑ http://phonopy...
5 KB (662 words) - 09:41, 23 October 2023
Lett., 9, 2338-2345 (2018). ↑ P. Liu, C. Franchini, M. Marsman, and G. Kresse, Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic...
5 KB (663 words) - 17:44, 7 February 2024
calculations Examples that use this tag ↑ S. Riemelmoser, M. Kaltak, and G. Kresse, JCP 152(13), 134103 (2020)....
1 KB (252 words) - 10:05, 19 July 2022
NCORE_IN_IMAGE1, SCALEE, IMAGES ↑ a b F. Dorner, Z. Sukurma, C. Dellago, and G. Kresse, Phys. Rev. Lett. 121, 195701 (2018)....
3 KB (435 words) - 10:30, 29 April 2024
LCALCEPS, IBRION Examples that use this tag ↑ M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006). ↑ S....
6 KB (850 words) - 11:23, 8 February 2024
N. Marzari, F. Mauri, Phys. Rev. B 76, 165122 (2007). ↑ G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, J. Chem. Phys. 155, 234101 (2021)....
1 KB (156 words) - 14:50, 16 February 2023
accurate. LOPTICS, CSHIFT Examples that use this tag ↑ M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006)....
2 KB (253 words) - 14:27, 19 July 2022
c\mathbf {k} }}^{*}.} ↑ F. Karsai, M. Humer, E. Flage-Larsen, P. Blaha, and G. Kresse, Phys. Rev. B 98, 235205 (2018)....
6 KB (1,153 words) - 07:50, 19 July 2022
de Wijs, R. W. A. Havenith, M. Marsman, G. Kresse, J. Chem. Phys. 139, 014109 (2013). ↑ G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, J. Chem....
2 KB (241 words) - 14:29, 28 April 2022
CH_LSPEC, CH_SIGMA, CH_NEDOS Examples that use this tag ↑ L. Köhler and G. Kresse, Phys. Rev. B 70, 165405 (2004). ↑ S. Lizzit, A. Baraldi, A. Groso, K. Reuter...
5 KB (757 words) - 07:57, 19 July 2022
T\approx 11604K} . NOMEGA, NOMEGAPAR, NTAUPAR, ISMEAR ↑ M. Kaltak and G. Kresse, Phys. Rev. B. 101, 205145 (2020)....
1 KB (154 words) - 06:29, 21 February 2024
singularity Examples that use this tag ↑ J. Paier, R. Hirschl, M. Marsman, and G. Kresse, J. Chem. Phys. 122, 234102 (2005). ↑ a b F. Gygi and A. Baldereschi, Phys...
4 KB (581 words) - 09:12, 18 October 2023
Problems, J. Phys. Soc. Jpn. 12, 570 (1957). ↑ T. Sander, E. Maggio, and G. Kresse, Beyond the Tamm-Dancoff approximation for extended systems using exact...
5 KB (708 words) - 09:01, 21 February 2024
than the RMM-DIIS, but more robust. ↑ G. Kresse and J. Furthmüller, Comp. Mater. Sci. 6, 15 (1996) ↑ G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169...
3 KB (1,231 words) - 12:31, 14 November 2023
NKREDZ, Hybrid functionals: formalism ↑ J. Paier, M. Marsman, K. Hummer, G. Kresse, I.C. Gerber, and J.G. Ángyán, J. Chem. Phys. 124, 154709 (2006)....
11 KB (2,900 words) - 11:47, 19 July 2022
k points) should look like the following: ↑ a b M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006). ↑ a b...
14 KB (2,054 words) - 13:21, 14 November 2019
25531640E+00 DCOUPLE 10 -8.82525354E+00 ... ↑ R. Jinnouchi, F. Karsai, and G. Kresse, Phys. Rev. B 101, 060201 (2020). ML_LMLFF, ML_NATOM_COUPLED, ML_ICOUPLE...
4 KB (619 words) - 11:07, 11 November 2023
LCHIMAG ↑ G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman, J. Chem. Phys. 146, 064115 (2017)....
1 KB (140 words) - 15:04, 12 December 2022
algorithm, but less robust. ↑ a b c G. Kresse and J. Furthmüller, Comp. Mater. Sci. 6, 15 (1996) ↑ a b c G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169...
6 KB (1,619 words) - 09:43, 14 November 2023
Bokdam, T. Sander, A. Stroppa, S. Picozzi, D. D. Sarma, C. Franchini, and G. Kresse, Sci. Rep. 6, 28618 (2016)....
3 KB (449 words) - 09:14, 26 October 2023
first-principles total-energy calculations, Phys. Rev. B 44, 13063 (1991). ↑ G. Kresse, Unpublished....
5 KB (729 words) - 13:12, 20 October 2023
Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997). ↑ M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006)....
14 KB (3,366 words) - 07:23, 20 October 2023
Marsman, K. Hummer, G. Kresse, I.C. Gerber, and J.G. Ángyán, J. Chem. Phys. 124, 154709 (2006). ↑ J. Paier, M. Marsman, and G. Kresse, J. Chem. Phys. 127...
39 members (0 subcategories, 0 files) - 12:30, 19 October 2023
M. Kaltak, J. Klimeš, and G. Kresse, Phys. Rev. B 90, 054115 (2014). ↑ a b c P. Liu, M. Kaltak, J. Klimes, and G. Kresse, Phys. Rev. B 94, 165109 (2016)...
5 KB (1,478 words) - 06:31, 21 February 2024
convergence of ACFDT/RPA calculations ↑ a b c d e J. Klimeš, M. Kaltak, and G. Kresse, J. Chem. Phys. 143, 102816 (2015). ↑ M. Kaltak, Thesis: Merging GW with...
4 KB (574 words) - 06:32, 21 February 2024
setting LOPTICS=.TRUE.). ↑ J. Harl and G. Kresse, Phys. Rev. B 77, 045136 (2008). ↑ J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B 81, 115126 (2010). ↑ J...
3 KB (586 words) - 12:46, 23 November 2021
Marsman, A. Grüneis, J. Paier, and G. Kresse, J. Chem. Phys. 130, 184103 (2009). ↑ T. Schäfer, B. Ramberger, and G. Kresse, J. Chem. Phys. 146, 104101 (2017)...
74 members (6 subcategories, 0 files) - 13:42, 8 April 2022
to reasonable starting point for the subsequent direct optimization. ↑ G. Kresse and J. Furthmüller, Comp. Mater. Sci. 6, 15 (1996) ↑ M. J. Gillan, J. Phys...
4 KB (755 words) - 12:32, 19 October 2023
guide to GW calculations ↑ a b B. Ramberger, Z. Sukurma, T. Schäfer, G. Kresse, J. Chem. Phys. 151, 214106 (2019). ↑ A. Grüneis et al. J. Chem. Theory...
5 KB (775 words) - 08:50, 21 February 2024
imaginary frequency points Examples that use this tag ↑ M. Kaltak and G. Kresse, Phys. Rev. B. 101, 205145 (2020)....
11 KB (767 words) - 10:30, 20 February 2024
Geochem. 71, 39 (2010). ↑ a b c F. Karsai, M. Engel, E. Flage-Larssen, and G. Kresse, New J. of Phys. 20, 123008 (2018). EPC cd-C.tgz Overview > Band gap renormalization...
26 KB (4,023 words) - 15:22, 15 April 2022
PHON_NSTRUCT, IBRION ↑ a b c F. Dorner, Z. Sukurma, C. Dellago, and G. Kresse, Phys. Rev. Lett. 121, 195701 (2018)....
4 KB (625 words) - 14:25, 7 April 2022
the residual. The implementation in VASP is based on the work of Johnson. Kresse and Furthmüller extended on it and demonstrated that the Broyden and Pulay...
12 members (0 subcategories, 0 files) - 08:29, 30 June 2022
Ref. (the original implementation was done by Olivier Bengone and Georg Kresse). For more details, read the article about the formalism of the DFT+U method...
7 members (0 subcategories, 0 files) - 20:56, 29 January 2024
equation via diagonalization TDDFT calculations ↑ T. Sander, E. Maggio, and G. Kresse, Beyond the Tamm-Dancoff approximation for extended systems using exact...
19 members (0 subcategories, 0 files) - 17:45, 7 February 2024
matrices, and phonon frequencies. LVCADER ↑ C. Eckhardt , K. Hummer, and G. Kresse, Phys. Rev. B 89, 165201 (2014). ↑ a b L. Bellaiche and D. Vanderbilt, Phys...
3 KB (471 words) - 14:55, 8 April 2022
desired value of the Q6 order parameter ↑ a b U. R. Pedersen, F. Hummel, G. Kresse, G. Kahl, and C. Dellago, Phys. Rev. B 88, 094101 (2013). ↑ P. J. Steinhardt...
4 members (0 subcategories, 0 files) - 10:25, 18 October 2023
dynamics simulation ACFDT/RPA calculations ↑ B. Ramberger, T. Schäfer and G. Kresse, Phys. Rev. Lett 118, 106403 (2017)....
7 members (1 subcategory, 0 files) - 18:29, 9 February 2024
