-
1
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn, W. and Sham, L. (1965) Self-consistent equations including exchange and correlation effects. Phys. Rev., 140, A1133-A1138.
-
(1965)
Phys. Rev.
, vol.140
, pp. A1133-A1138
-
-
Kohn, W.1
Sham, L.2
-
2
-
-
46749147988
-
Daubechies wavelets as a basis set for density functional pseudopotential calculations
-
Genovese, L., Neelov, A., Goedecker, S., Deutsch, T., Ghasemi, S.A., Willand, A. et al. (2008) Daubechies wavelets as a basis set for density functional pseudopotential calculations. J. Chem. Phys., 129 (1), 014109.
-
(2008)
J. Chem. Phys.
, vol.129
, Issue.1
, pp. 014109
-
-
Genovese, L.1
Neelov, A.2
Goedecker, S.3
Deutsch, T.4
Ghasemi, S.A.5
Willand, A.6
-
3
-
-
33846339776
-
(GPU) accelerated molecular dynamics simulation of thermal conductivities
-
Yang, J., Wang, Y. and Chen, Y. (2007) (GPU) accelerated molecular dynamics simulation of thermal conductivities. J. Comput. Phys., 221 (2), 799-804.
-
(2007)
J. Comput. Phys.
, vol.221
, Issue.2
, pp. 799-804
-
-
Yang, J.1
Wang, Y.2
Chen, Y.3
-
4
-
-
34347356466
-
Quantum Monte Carlo on graphical processing units
-
Anderson, A.G., Goddard, W.A. III and Schroder, P. (2007) Quantum Monte Carlo on graphical processing units. Comput. Phys. Commun., 177 (3), 298-306.
-
(2007)
Comput. Phys. Commun.
, vol.177
, Issue.3
, pp. 298-306
-
-
Anderson, A.G.1
Goddard, W.A.2
Schroder, P.3
-
5
-
-
35748969304
-
Exploring weak scalability for (FEM) calculations on a GPU-enhanced cluster
-
Goddeke, D., Strzodka, R., Mohd-Yusof, J., McCormick, P., Buijssen, S.H.M., Grajewski, M. et al. (2007) Exploring weak scalability for (FEM) calculations on a GPU-enhanced cluster. Parallel Comput., 33 (10-11), 685-699.
-
(2007)
Parallel Comput.
, vol.33
, Issue.10-11
, pp. 685-699
-
-
Goddeke, D.1
Strzodka, R.2
Mohd-Yusof, J.3
McCormick, P.4
Buijssen, S.H.M.5
Grajewski, M.6
-
7
-
-
33748429938
-
An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavelet basis
-
Neelov, A.I. and Goedecker, S. (2006) An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavelet basis. J. Comput. Phys., 217 (2), 312-339.
-
(2006)
J. Comput. Phys.
, vol.217
, Issue.2
, pp. 312-339
-
-
Neelov, A.I.1
Goedecker, S.2
-
8
-
-
0001172023
-
Quadrature integration for orthogonal wavelet systems
-
Johnson, B.R., Modisette, J.P., Nordlander, PJ. and Kinsey, J.L. (1999) Quadrature integration for orthogonal wavelet systems. J. Chem. Phys., 110 (17), 8309-8317.
-
(1999)
J. Chem. Phys.
, vol.110
, Issue.17
, pp. 8309-8317
-
-
Johnson, B.R.1
Modisette, J.P.2
Nordlander, P.J.3
Kinsey, J.L.4
-
9
-
-
0000160164
-
Separable dual-space Gaussian pseudopotentials
-
Goedecker, S., Teter, M. and Hutter, J. (1996) Separable dual-space Gaussian pseudopotentials. Phys. Rev. B, 54, 1703-1710.
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703-1710
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
10
-
-
0000083717
-
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
-
Hartwigsen, C., Goedecker, S. and Hutter, J. (1998) Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. Phys. Rev. B., 58, 3641-3662.
-
(1998)
Phys. Rev. B.
, vol.58
, pp. 3641-3662
-
-
Hartwigsen, C.1
Goedecker, S.2
Hutter, J.3
-
11
-
-
25144446255
-
Pseudopotentials for H to Kr optimized for gradient-corrected exchange- correlation functionals
-
Krack, M. (2005) Pseudopotentials for H to Kr optimized for gradient-corrected exchange- correlation functionals. Theor. Chem. Acc., 114 (1-3), 145-152.
-
(2005)
Theor. Chem. Acc.
, vol.114
, Issue.1-3
, pp. 145-152
-
-
Krack, M.1
-
12
-
-
34249975165
-
Symmetric iterative interpolation processes
-
Deslauriers, G. and Dubuc, S. (1989) Symmetric iterative interpolation processes. Constr. Approx., 5 (1), 49-68.
-
(1989)
Constr. Approx.
, vol.5
, Issue.1
, pp. 49-68
-
-
Deslauriers, G.1
Dubuc, S.2
-
13
-
-
33747588774
-
Efficient solution of Poisson's equation with free boundary conditions
-
Genovese, L., Deutsch, T., Neelov, A., Goedecker, S. and Beylkin, G. (2006) Efficient solution of Poisson's equation with free boundary conditions. J. Chem. Phys., 125 (7), 074105.
-
(2006)
J. Chem. Phys.
, vol.125
, Issue.7
, pp. 074105
-
-
Genovese, L.1
Deutsch, T.2
Neelov, A.3
Goedecker, S.4
Beylkin, G.5
-
14
-
-
34547670301
-
Efficient and accurate three-dimensional Poisson solver for surface problems
-
Genovese, L., Deutsch, T. and Goedecker, S. (2007) Efficient and accurate three-dimensional Poisson solver for surface problems. J. Chem. Phys., 127 (5), 054704.
-
(2007)
J. Chem. Phys.
, vol.127
, Issue.5
, pp. 054704
-
-
Genovese, L.1
Deutsch, T.2
Goedecker, S.3
-
15
-
-
84877702607
-
A customized 3D (GPU) Poisson solver for free boundary conditions
-
Dugan, N., Genovese, L. and Goedecker, S. (2013) A customized 3D (GPU) Poisson solver for free boundary conditions. Comput. Phys. Commun., 184 (8), 1815-1820.
-
(2013)
Comput. Phys. Commun.
, vol.184
, Issue.8
, pp. 1815-1820
-
-
Dugan, N.1
Genovese, L.2
Goedecker, S.3
-
17
-
-
79551685694
-
Daubechies wavelets for high performance electronic structure calculations: the BigDFT project
-
Genovese, L., Videau, B., Ospici, M., Deutsch, T., Goedecker, S. and Mehaut, J.F. (2011) Daubechies wavelets for high performance electronic structure calculations: the BigDFT project. C. R. Mecanique., 339 (2-3), 149-164.
-
(2011)
C. R. Mecanique.
, vol.339
, Issue.2-3
, pp. 149-164
-
-
Genovese, L.1
Videau, B.2
Ospici, M.3
Deutsch, T.4
Goedecker, S.5
Mehaut, J.F.6
-
18
-
-
84987706058
-
-
(accessed 18 September 2015)
-
Nvidia CUDA Programming Guide, http://www.nvidia.com/object/cuda_home.html (accessed 18 September 2015).
-
-
-
-
19
-
-
67651156160
-
Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures
-
Genovese, L., Ospici, M., Deutsch, T., Mehaut, J.F., Neelov, A. and Goedecker, S. (2009) Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures. J. Chem. Phys., 131 (3), 034103.
-
(2009)
J. Chem. Phys.
, vol.131
, Issue.3
, pp. 034103
-
-
Genovese, L.1
Ospici, M.2
Deutsch, T.3
Mehaut, J.F.4
Neelov, A.5
Goedecker, S.6
-
20
-
-
84987762431
-
-
(accessed 18 September 2015)
-
Khronos Group (2009) The OpenCL Standard, http://www.khronos.org/opencl/ (accessed 18 September 2015).
-
(2009)
The OpenCL Standard
-
-
|