-
1
-
-
0034670864
-
Muffin-tin orbitals of arbitrary order
-
O.K. Andersen and T. Saha-Dasgupta, Muffin-tin orbitals of arbitrary order, Phys. Rev. B, 62, R16219-R16222, 2000.
-
(2000)
Phys. Rev. B
, vol.62
, pp. R16219-R16222
-
-
Andersen, O.K.1
Saha-Dasgupta, T.2
-
2
-
-
0001163226
-
An interior penalty finite element method with discontinuous elements
-
D.N. Arnold, An interior penalty finite element method with discontinuous elements, SIAM J. Numer. Anal., 19, 742-760, 1982.
-
(1982)
SIAM J. Numer. Anal
, vol.19
, pp. 742-760
-
-
Arnold, D.N.1
-
3
-
-
0036410391
-
Unified analysis of discontinuous Galerkin methods for elliptic problems
-
D.N. Arnold, F. Brezzi, B. Cockburn, and L.D. Marini, Unified analysis of discontinuous Galerkin methods for elliptic problems, SIAM J. Numer. Anal., 39, 1749-1779, 2002.
-
(2002)
SIAM J. Numer. Anal
, vol.39
, pp. 1749-1779
-
-
Arnold, D.N.1
Brezzi, F.2
Cockburn, B.3
Marini, L.D.4
-
4
-
-
0001537143
-
Nonconforming elements in the finite element method with penalty
-
I. Babuška and M. Zlámal, Nonconforming elements in the finite element method with penalty, SIAM J. Numer. Anal., 10, 863-875, 1973.
-
(1973)
SIAM J. Numer. Anal
, vol.10
, pp. 863-875
-
-
Babuška, I.1
Zlámal, M.2
-
5
-
-
85022001969
-
An optimal control approach to a posteriori error estimation in finite element methods
-
R. Becker and R. Rannacher, An optimal control approach to a posteriori error estimation in finite element methods, Acta Numer., 10, 1-102, 2001.
-
(2001)
Acta Numer
, vol.10
, pp. 1-102
-
-
Becker, R.1
Rannacher, R.2
-
6
-
-
70149102016
-
Ab initio molecular simulations with numeric atom-centered orbitals
-
V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Ab initio molecular simulations with numeric atom-centered orbitals, Comput. Phys. Commun., 180, 2175-2196, 2009.
-
(2009)
Comput. Phys. Commun
, vol.180
, pp. 2175-2196
-
-
Blum, V.1
Gehrke, R.2
Hanke, F.3
Havu, P.4
Havu, V.5
Ren, X.6
Reuter, K.7
Scheffler, M.8
-
7
-
-
60549106471
-
Equilibrated residual error estimates are p-robust
-
D. Braess, V. Pillwein, and J. Schöberl, Equilibrated residual error estimates are p-robust, Comput. Meth. Appl. Mech. Engrg., 198, 1189-1197, 2009.
-
(2009)
Comput. Meth. Appl. Mech. Engrg
, vol.198
, pp. 1189-1197
-
-
Braess, D.1
Pillwein, V.2
Schöberl, J.3
-
8
-
-
33744691386
-
Ground state of the electron gas by a stochastic method
-
D.M. Ceperley and B.J. Alder, Ground state of the electron gas by a stochastic method, Phys. Rev. Lett., 45, 566-569, 1980.
-
(1980)
Phys. Rev. Lett
, vol.45
, pp. 566-569
-
-
Ceperley, D.M.1
Alder, B.J.2
-
9
-
-
3843133047
-
Finite-difference-pseudopotential method: Electronic structure calculations without a basis
-
J. Chelikowsky, N. Troullier, and Y. Saad, Finite-difference-pseudopotential method: Electronic structure calculations without a basis, Phys. Rev. Lett., 72, 1240-1243, 1994.
-
(1994)
Phys. Rev. Lett
, vol.72
, pp. 1240-1243
-
-
Chelikowsky, J.1
Troullier, N.2
Saad, Y.3
-
10
-
-
84920034827
-
Adaptive finite element approximations for Kohn-Sham models
-
H. Chen, X. Dai, X. Gong, L. He, and A. Zhou, Adaptive finite element approximations for Kohn-Sham models, Multiscale Model. Simul., 12(4), 1828-1869, 2014.
-
(2014)
Multiscale Model. Simul
, vol.12
, Issue.4
, pp. 1828-1869
-
-
Chen, H.1
Dai, X.2
Gong, X.3
He, L.4
Zhou, A.5
-
11
-
-
78149454069
-
Systematically improvable optimized atomic basis sets for ab initio calculations
-
M. Chen, G.C. Guo, and L. He, Systematically improvable optimized atomic basis sets for ab initio calculations, J. Phys.: Condens. Matter, 22, 445501-445509, 2010.
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 445501-445509
-
-
Chen, M.1
Guo, G.C.2
He, L.3
-
12
-
-
0002718853
-
Discontinuous Galerkin Methods: Theory, Computation and Applications
-
Springer-Verlag, Berlin
-
B. Cockburn, G.E. Karniadakis, and C.-W. Shu, Discontinuous Galerkin Methods: Theory, Computation and Applications, Lecture Notes in Computational Science and Engineering, Springer-Verlag, Berlin, 11, 2000.
-
(2000)
Lecture Notes in Computational Science and Engineering
, pp. 11
-
-
Cockburn, B.1
Karniadakis, G.E.2
Shu, C.-W.3
-
13
-
-
0000076512
-
Runge-Kutta discontinuous Galerkin methods for convectiondominated problems
-
B. Cockburn and C.-W. Shu, Runge-Kutta discontinuous Galerkin methods for convectiondominated problems, J. Sci. Comput., 16, 173-261, 2001.
-
(2001)
J. Sci. Comput
, vol.16
, pp. 173-261
-
-
Cockburn, B.1
Shu, C.-W.2
-
14
-
-
79955880281
-
Finite volume discretizations for eigenvalue problems with applications to electronic structure calculations
-
X. Dai, X. Gong, Z. Yang, D. Zhang, and A. Zhou, Finite volume discretizations for eigenvalue problems with applications to electronic structure calculations, Multiscale Model. Sim., 9, 208-240, 2011.
-
(2011)
Multiscale Model. Sim
, vol.9
, pp. 208-240
-
-
Dai, X.1
Gong, X.2
Yang, Z.3
Zhang, D.4
Zhou, A.5
-
15
-
-
50849094529
-
Convergence and optimal complexity of adaptive finite element eigenvalue computations
-
X. Dai, J. Xu, and A. Zhou, Convergence and optimal complexity of adaptive finite element eigenvalue computations, Numer. Math., 110, 313-355, 2008.
-
(2008)
Numer. Math
, vol.110
, pp. 313-355
-
-
Dai, X.1
Xu, J.2
Zhou, A.3
-
16
-
-
0242558313
-
A posteriori error estimates for the finite element approximation of eigenvalue problems
-
R.G. Durán, C. Padra, and R. Rodrí{dotless}guez, A posteriori error estimates for the finite element approximation of eigenvalue problems, Math. Mod. Meth. Appl. Sci., 13, 1219-1229, 2003.
-
(2003)
Math. Mod. Meth. Appl. Sci
, vol.13
, pp. 1219-1229
-
-
Durán, R.G.1
Padra, C.2
Rodríguez, R.3
-
17
-
-
36749011235
-
An accurate H (div) flux reconstruction for discontinuous Galerkin approximations of elliptic problems
-
Paris
-
A. Ern, S. Nicaise, and M. Vohralí{dotless}k, An accurate H (div) flux reconstruction for discontinuous Galerkin approximations of elliptic problems, C.R. Math. Acad. Sci. Paris, 345, 709-712, 2007.
-
(2007)
C.R. Math. Acad. Sci
, vol.345
, pp. 709-712
-
-
Ern, A.1
Nicaise, S.2
Vohralík, M.3
-
18
-
-
84863985376
-
An a posteriori error estimator for hp-adaptive discontinuous Galerkin methods for computing band gaps in photonic crystals
-
S. Giani, An a posteriori error estimator for hp-adaptive discontinuous Galerkin methods for computing band gaps in photonic crystals, J. Comput. Appl. Math., 236, 4810-4826, 2012.
-
(2012)
J. Comput. Appl. Math
, vol.236
, pp. 4810-4826
-
-
Giani, S.1
-
19
-
-
84864807615
-
An a posteriori error estimator for hp-adaptive discontinuous Galerkin methods for elliptic eigenvalue problems
-
S. Giani and E.J.C. Hall, An a posteriori error estimator for hp-adaptive discontinuous Galerkin methods for elliptic eigenvalue problems, Math. Mod. Meth. Appl. Sci., 22, 1250030-1250064, 2012.
-
(2012)
Math. Mod. Meth. Appl. Sci
, vol.22
, pp. 1250030-1250064
-
-
Giani, S.1
Hall, E.J.C.2
-
20
-
-
70449533121
-
Abinit: First-principles approach to material and nanosystem properties
-
X. Gonze, B. Amadon, P.M. Anglade, J.M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, et al., Abinit: First-principles approach to material and nanosystem properties, Comput. Phys. Commun., 180, 2582-2615, 2009.
-
(2009)
Comput. Phys. Commun
, vol.180
, pp. 2582-2615
-
-
Gonze, X.1
Amadon, B.2
Anglade, P.M.3
Beuken, J.M.4
Bottin, F.5
Boulanger, P.6
Bruneval, F.7
Caliste, D.8
Caracas, R.9
Cote, M.10
-
21
-
-
0000083717
-
Relativistic separable dual-space gaussian pseudopotentials from h to rn
-
C. Hartwigsen, S. Goedecker, and J. Hutter, Relativistic separable dual-space gaussian pseudopotentials from h to rn, Phys. Rev. B, 58, 3641-3662, 1998.
-
(1998)
Phys. Rev. B
, vol.58
, pp. 3641-3662
-
-
Hartwigsen, C.1
Goedecker, S.2
Hutter, J.3
-
22
-
-
10644250257
-
Inhomogeneous electron gas
-
P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev., 136, B864-B871, 1964.
-
(1964)
Phys. Rev
, vol.136
, pp. B864-B871
-
-
Hohenberg, P.1
Kohn, W.2
-
23
-
-
33846255479
-
Energy norm a posteriori error estimation of hpadaptive discontinuous Galerkin methods for elliptic problems
-
P. Houston, D. Schötzau, and T.P. Wihler, Energy norm a posteriori error estimation of hpadaptive discontinuous Galerkin methods for elliptic problems, Math. Mod. Meth. Appl. Sci., 17, 33-62, 2007.
-
(2007)
Math. Mod. Meth. Appl. Sci
, vol.17
, pp. 33-62
-
-
Houston, P.1
Schötzau, D.2
Wihler, T.P.3
-
24
-
-
0035894201
-
Numerical atomic orbitals for linear-scaling calculations
-
J. Junquera, O. Paz, and D. Sanchez-Portal, and E. Artacho, Numerical atomic orbitals for linear-scaling calculations, Phys. Rev. B, 64, 235111-235119, 2001.
-
(2001)
Phys. Rev. B
, vol.64
, pp. 235111-235119
-
-
Junquera, J.1
Paz, O.2
Sanchez-Portal, D.3
Artacho, E.4
-
25
-
-
11044220115
-
A posteriori error estimates for a discontinuous Galerkin approximation of second-order elliptic problems
-
O.A. Karakashian and F. Pascal, A posteriori error estimates for a discontinuous Galerkin approximation of second-order elliptic problems, SIAM J. Numer. Anal., 41, 2374-2399, 2003.
-
(2003)
SIAM J. Numer. Anal
, vol.41
, pp. 2374-2399
-
-
Karakashian, O.A.1
Pascal, F.2
-
26
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
W. Kohn and L. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev., 140, A1133-A1138, 1965.
-
(1965)
Phys. Rev
, vol.140
, pp. A1133-A1138
-
-
Kohn, W.1
Sham, L.2
-
27
-
-
0034448598
-
A posteriori and a priori error analysis for finite element approximations of selfadjoint elliptic eigenvalue problems
-
M.G. Larson, A posteriori and a priori error analysis for finite element approximations of selfadjoint elliptic eigenvalue problems, SIAM J. Numer. Anal., 38, 608-625, 2000.
-
(2000)
SIAM J. Numer. Anal
, vol.38
, pp. 608-625
-
-
Larson, M.G.1
-
28
-
-
84855163569
-
Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
-
L. Lin, J. Lu, L. Ying, and W. E, Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation, J. Comput. Phys., 231, 2140-2154, 2012.
-
(2012)
J. Comput. Phys
, vol.231
, pp. 2140-2154
-
-
Lin, L.1
Lu, J.2
Ying, L.3
-
29
-
-
25444526084
-
A local a posteriori error estimator based on equilibrated fluxes
-
R. Luce and B.I. Wohlmuth, A local a posteriori error estimator based on equilibrated fluxes, SIAM J. Numer. Anal., 42, 1394-1414, 2004.
-
(2004)
SIAM J. Numer. Anal
, vol.42
, pp. 1394-1414
-
-
Luce, R.1
Wohlmuth, B.I.2
-
31
-
-
0037495068
-
Variationally optimized atomic orbitals for large-scale electronic structures
-
T. Ozaki, Variationally optimized atomic orbitals for large-scale electronic structures, Phys. Rev. B, 67, 155108-155112, 2003.
-
(2003)
Phys. Rev. B
, vol.67
, pp. 155108-155112
-
-
Ozaki, T.1
-
32
-
-
20044374586
-
Real-space formulation of the electrostatic potential and total energy of solids
-
J.E. Pask and P.A. Sterne, Real-space formulation of the electrostatic potential and total energy of solids, Phys. Rev. B, 71, 113101-113104, 2005.
-
(2005)
Phys. Rev. B
, vol.71
, pp. 113101-113104
-
-
Pask, J.E.1
Sterne, P.A.2
-
33
-
-
11944256577
-
Iterative minimization techniques for ab initio total energy calculation: molecular dynamics and conjugate gradients
-
M.C. Payne, M.P. Teter, D.C. Allen, T.A. Arias, and J.D. Joannopoulos, Iterative minimization techniques for ab initio total energy calculation: molecular dynamics and conjugate gradients, Rev. Mod. Phys., 64, 1045-1097, 1992.
-
(1992)
Rev. Mod. Phys
, vol.64
, pp. 1045-1097
-
-
Payne, M.C.1
Teter, M.P.2
Allen, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
34
-
-
26144450583
-
Self-interaction correction to density-functional approximations for many-electron systems
-
J.P. Perdew and A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Phys. Rev. B, 23, 5048-5079, 1981.
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048-5079
-
-
Perdew, J.P.1
Zunger, A.2
-
35
-
-
58149267710
-
Quasiatomic orbitals for ab initio tight-binding analysis
-
X. Qian, J. Li, L. Qi, C.Z. Wang, T.L. Chan, Y.X. Yao, K.M. Ho, and S. Yip, Quasiatomic orbitals for ab initio tight-binding analysis, Phys. Rev. B, 78, 245112-245134, 2008.
-
(2008)
Phys. Rev. B
, vol.78
, pp. 245112-245134
-
-
Qian, X.1
Li, J.2
Qi, L.3
Wang, C.Z.4
Chan, T.L.5
Yao, Y.X.6
Ho, K.M.7
Yip, S.8
-
36
-
-
77951444413
-
A posteriori estimates for partial differential equations
-
Walter de Gruyter GmbH & Co. KG, Berlin
-
S.I. Repin, A posteriori estimates for partial differential equations, Radon Series on Computational and Applied Mathematics, Walter de Gruyter GmbH & Co. KG, Berlin, 4, 2008.
-
(2008)
Radon Series on Computational and Applied Mathematics
, pp. 4
-
-
Repin, S.I.1
-
37
-
-
67349274154
-
A robust a posteriori error estimator for discontinuous Galerkin methods for convection-diffusion equations
-
D. Schötzau and L. Zhu, A robust a posteriori error estimator for discontinuous Galerkin methods for convection-diffusion equations, Appl. Numer. Math., 59, 2236-2255, 2009.
-
(2009)
Appl. Numer. Math
, vol.59
, pp. 2236-2255
-
-
Schötzau, D.1
Zhu, L.2
-
38
-
-
77956592324
-
hp-Optimal discontinuous Galerkin methods for linear elliptic problems
-
B. Stamm and T. Wihler, hp-Optimal discontinuous Galerkin methods for linear elliptic problems, Math. Comput., 79, 2117-2133, 2010.
-
(2010)
Math. Comput
, vol.79
, pp. 2117-2133
-
-
Stamm, B.1
Wihler, T.2
-
39
-
-
33645426115
-
Efficient pseudopotentials for plane-wave calculations
-
N. Troullier and J.L. Martins, Efficient pseudopotentials for plane-wave calculations, Phys. Rev. B, 43, 1993-2006, 1991.
-
(1991)
Phys. Rev. B
, vol.43
, pp. 1993-2006
-
-
Troullier, N.1
Martins, J.L.2
-
40
-
-
33748870671
-
Electronic-structure calculations based on the finite-element method
-
E. Tsuchida and M. Tsukada, Electronic-structure calculations based on the finite-element method, Phys. Rev. B, 52, 5573-5578, 1995.
-
(1995)
Phys. Rev. B
, vol.52
, pp. 5573-5578
-
-
Tsuchida, E.1
Tsukada, M.2
-
41
-
-
0003435748
-
A Review of A Posteriori Error Estimation and Adaptive Mesh-Refinement Techniques
-
New York
-
R. Verfürth, A Review of A Posteriori Error Estimation and Adaptive Mesh-Refinement Techniques, Wiley-Teubner, New York, 1996.
-
(1996)
Wiley-Teubner
-
-
Verfürth, R.1
-
42
-
-
0017100947
-
Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
-
A. Warshel and M. Levitt, Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme, J. Mol. Biol., 103, 227-249, 1976.
-
(1976)
J. Mol. Biol
, vol.103
, pp. 227-249
-
-
Warshel, A.1
Levitt, M.2
-
43
-
-
0000802762
-
An elliptic collocation-finite element method with interior penalties
-
M.F. Wheeler, An elliptic collocation-finite element method with interior penalties, SIAM J. Numer. Anal., 15, 152-161, 1978.
-
(1978)
SIAM J. Numer. Anal
, vol.15
, pp. 152-161
-
-
Wheeler, M.F.1
-
44
-
-
47249088157
-
A divide-and-conquer linear scaling three-dimensional fragment method for large scale electronic structure calculations
-
Z. Zhao, J. Meza, and L.W. Wang, A divide-and-conquer linear scaling three-dimensional fragment method for large scale electronic structure calculations, J. Phys. Condens. Matter, 20, 294203-294210, 2008.
-
(2008)
J. Phys. Condens. Matter
, vol.20
, pp. 294203-294210
-
-
Zhao, Z.1
Meza, J.2
Wang, L.W.3
|