-
3
-
-
41049103111
-
Quantum Monte Carlo calculations of the potential energy curve of the helium dimer
-
DOI 10.1063/1.2839440
-
R. Springall, M. C. Per, S. P. Russo, and I. K. Snook, J. Chem. Phys 128, 114308 (2008). 10.1063/1.2839440 (Pubitemid 351423203)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.11
, pp. 114308
-
-
Springall, R.1
Per, M.C.2
Russo, S.P.3
Snook, I.K.4
-
9
-
-
0036803402
-
A density functional study of van der Waals interactions
-
DOI 10.1063/1.1501132
-
M. Kamiya, T. Tsuneda, and K. Hirao, J. Chem. Phys 117, 6010 (2002). 10.1063/1.1501132 (Pubitemid 35295566)
-
(2002)
Journal of Chemical Physics
, vol.117
, Issue.13
, pp. 6010-6015
-
-
Kamiya, M.1
Tsuneda, T.2
Hirao, K.3
-
11
-
-
0142219835
-
-
10.1103/PhysRevLett.91.126402
-
H. Rydberg, M. Dion, N. Jacobson, E. Schröder, P. Hyldgaard, S. I. Simak, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 91, 126402 (2003). 10.1103/PhysRevLett.91.126402
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 126402
-
-
Rydberg, H.1
Dion, M.2
Jacobson, N.3
Schröder, E.4
Hyldgaard, P.5
Simak, S.I.6
Langreth, D.C.7
Lundqvist, B.I.8
-
12
-
-
3242718844
-
-
10.1103/PhysRevLett.92.246401
-
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
13
-
-
31144454180
-
Semiempirical hybrid density functional with perturbative second-order correlation
-
DOI 10.1063/1.2148954, 034108
-
S. Grimme, J. Chem. Phys 124, 034108 (2006). 10.1063/1.2148954 (Pubitemid 43133751)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.3
, pp. 1-16
-
-
Grimme, S.1
-
14
-
-
34047188623
-
Analytic derivatives for perturbatively corrected "double hybrid" density functionals: Theory, implementation, and applications
-
DOI 10.1063/1.2712433
-
F. Neese, T. Schwabe, and S. Grimme, J. Chem. Phys 126, 124115 (2007). 10.1063/1.2712433 (Pubitemid 46517128)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.12
, pp. 124115
-
-
Neese, F.1
Schwabe, T.2
Grimme, S.3
-
15
-
-
4243962253
-
-
10.1103/PhysRevB.64.024512
-
S. Sorella, Phys. Rev. B 64, 024512 (2001) 10.1103/PhysRevB.64.024512;
-
(2001)
Phys. Rev. B
, vol.64
, pp. 024512
-
-
Sorella, S.1
-
17
-
-
0035529353
-
-
10.1103/RevModPhys.73.33
-
W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys 73, 33 (2001). 10.1103/RevModPhys.73.33
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 33
-
-
Foulkes, W.M.C.1
Mitas, L.2
Needs, R.J.3
Rajagopal, G.4
-
18
-
-
4243756612
-
-
10.1103/PhysRevLett.82.4745
-
S. Baroni and S. Moroni, Phys. Rev. Lett. 82, 4745 (1999). 10.1103/PhysRevLett.82.4745
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 4745
-
-
Baroni, S.1
Moroni, S.2
-
19
-
-
24944507614
-
Computational methods in coupled electron-ion Monte Carlo simulations
-
DOI 10.1002/cphc.200400587
-
C. Pierleoni and D. M. Ceperley, ChemPhysChem CPCHFT 1439-4235 6, 1872 (2005). 10.1002/cphc.200400587 (Pubitemid 41330011)
-
(2005)
ChemPhysChem
, vol.6
, Issue.9
, pp. 1872-1878
-
-
Pierleoni, C.1
Ceperley, D.M.2
-
20
-
-
70349521880
-
-
10.1002/qua.22134
-
W. K. Yuen, D. G. Oblinsky, R. D. Giacometti, and S. M. Rothstein, Int. J. Quantum Chem. 109, 3229 (2009). 10.1002/qua.22134
-
(2009)
Int. J. Quantum Chem.
, vol.109
, pp. 3229
-
-
Yuen, W.K.1
Oblinsky, D.G.2
Giacometti, R.D.3
Rothstein, S.M.4
-
21
-
-
62049084720
-
Quantum Monte Carlo for transition metal systems: Method developments and applications
-
10.1016/j.jc2009.01.017;, "," Ph.D. thesis, North Carolina State University, 2006
-
QWALK, a quantum Monte Carlo program for electronic structure; L. K. Wagner, M. Bajdich, and L. Mitas, J. Comput. Phys. 228, 3390 (2009) 10.1016/j.jcp.2009.01.017; L. K. Wagner, " Quantum Monte Carlo for transition metal systems: Method developments and applications.," Ph.D. thesis, North Carolina State University, 2006.
-
(2009)
J. Comput. Phys.
, vol.228
, pp. 3390
-
-
Wagner, L.K.1
Bajdich, M.2
Mitas, L.3
Wagner, L.K.4
-
23
-
-
34249084162
-
-
Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (Wiley-VCH, New York)
-
J. B. Anderson, in Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids and Solids, Reviews in Computational Chemistry Vol. 13, edited by, K. B. Lipkowitz, and, D. B. Boyd, (Wiley-VCH, New York, 1999);
-
(1999)
Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids and Solids
, vol.13
-
-
Anderson, J.B.1
-
25
-
-
36749108304
-
-
10.1063/1.431514
-
J. B. Anderson, J. Chem. Phys 63, 1499 (1975) 10.1063/1.431514;
-
(1975)
J. Chem. Phys.
, vol.63
, pp. 1499
-
-
Anderson, J.B.1
-
27
-
-
84893169025
-
-
10.1002/jcc.540141112
-
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993) 10.1002/jcc.540141112;
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
28
-
-
33847050720
-
-
edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam)
-
Theory and Applications of Computational Chemistry: The First Forty Years, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005), pp. 1167-1189.
-
(2005)
Theory and Applications of Computational Chemistry: The First Forty Years
, pp. 1167-1189
-
-
-
29
-
-
41049093100
-
Electron-nucleus cusp correction and forces in quantum Monte Carlo
-
DOI 10.1063/1.2890722
-
M. C. Per, S. P. Russo, and I. K. Snook, J. Chem. Phys 128, 114106 (2008) 10.1063/1.2890722; (Pubitemid 351423185)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.11
, pp. 114106
-
-
Per, M.C.1
Russo, S.P.2
Snook, I.K.3
-
30
-
-
20544469611
-
Scheme for adding electron-nucleus cusps to Gaussian orbitals
-
DOI 10.1063/1.1940588, 224322
-
A. Ma, M. D. Towler, N. D. Drummond, and R. J. Needs, J. Chem. Phys 122, 224322 (2005). 10.1063/1.1940588 (Pubitemid 40844889)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.22
, pp. 1-7
-
-
Ma, A.1
Towler, M.D.2
Drummond, N.D.3
Needs, R.J.4
-
32
-
-
0000566681
-
-
10.1063/1.443766
-
P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, Jr., J. Chem. Phys 77, 5593 (1982). 10.1063/1.443766
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 5593
-
-
Reynolds, P.J.1
Ceperley, D.M.2
Alder, B.J.3
Lester, Jr.W.A.4
-
33
-
-
27944444618
-
All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
-
DOI 10.1103/PhysRevE.71.066704, 066704
-
A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. E 71, 066704 (2005). 10.1103/PhysRevE.71.066704 (Pubitemid 41663909)
-
(2005)
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
, vol.71
, Issue.6
, pp. 5
-
-
Ma, A.1
Drummond, N.D.2
Towler, M.D.3
Needs, R.J.4
-
34
-
-
33748695821
-
Quantum Monte Carlo calculations of the dissociation energy of the water dimer
-
DOI 10.1063/1.2338032
-
N. A. Benedek, I. K. Snook, M. D. Towler, and R. J. Needs, J. Chem. Phys 125, 104302 (2006). 10.1063/1.2338032 (Pubitemid 44396493)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.10
, pp. 104302
-
-
Benedek, N.A.1
Snook, I.K.2
Towler, M.D.3
Needs, R.J.4
-
35
-
-
34547829330
-
Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods
-
DOI 10.1063/1.2746035
-
S. Sorella, M. Casula, and D. Rocca, J. Chem. Phys 127, 014105 (2007). 10.1063/1.2746035 (Pubitemid 47245118)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.1
, pp. 014105
-
-
Sorella, S.1
Casula, M.2
Rocca, D.3
-
36
-
-
34848892965
-
Dissociation energy of the water dimer from quantum Monte Carlo calculations
-
DOI 10.1063/1.2770711
-
I. G. Gurtubay and R. J. Needs, J. Chem. Phys 127, 124306 (2007). 10.1063/1.2770711 (Pubitemid 47502659)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.12
, pp. 124306
-
-
Gurtubay, I.G.1
Needs, R.J.2
-
37
-
-
55349145601
-
-
10.1063/1.2987716
-
T. D. Beaudet, M. Casula, J. Kim, S. Sorella, and R. M. Martin, J. Chem. Phys 129, 164711 (2008). 10.1063/1.2987716
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 164711
-
-
Beaudet, T.D.1
Casula, M.2
Kim, J.3
Sorella, S.4
Martin, R.M.5
-
38
-
-
36449004763
-
-
(but it is not currently coded in QWALK). 10.1063/1.465195
-
Note that a better method exists for determining the population control error, see C. J. Umrigar, M. P. Nightingale, and K. J. Runge, J. Chem. Phys 99, 2865 (1993) (but it is not currently coded in QWALK). 10.1063/1.465195
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 2865
-
-
Umrigar, C.J.1
Nightingale, M.P.2
Runge, K.J.3
-
39
-
-
77953032786
-
-
Large population size will make these accurate calculations very time consuming. So, except for this test calculation, all of our other calculations are under the target population of 5000 walkers
-
Large population size will make these accurate calculations very time consuming. So, except for this test calculation, all of our other calculations are under the target population of 5000 walkers.
-
-
-
-
40
-
-
77953029218
-
-
We used Bayesian methods to find the optimal fitting-(quartic) polynomials to the DMC and RMC data (total energies), and the energy differences are well converged within statistical errors
-
We used Bayesian methods to find the optimal fitting-(quartic) polynomials to the DMC and RMC data (total energies), and the energy differences are well converged within statistical errors.
-
-
-
-
41
-
-
0035828366
-
An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential. II
-
DOI 10.1063/1.1390512
-
J. B. Anderson, J. Chem. Phys 115, 4546 (2001). 10.1063/1.1390512 (Pubitemid 32902706)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.10
, pp. 4546-4548
-
-
Anderson, J.B.1
-
42
-
-
0038292164
-
On the performance of bond functions and basis set extrapolation techniques in high-accuracy calculations of interatomic potentials. A helium dimer study
-
DOI 10.1135/cccc20030463
-
M. Jeziorska, R. Bukowski, W. Cencek, M. Jaszunski, B. Jeziorski, and K. Szalewicz, Collect. Czech. Chem. Commun. CCCCAK 0010-0765 68, 463 (2003). 10.1135/cccc20030463 (Pubitemid 36593127)
-
(2003)
Collection of Czechoslovak Chemical Communications
, vol.68
, Issue.3
, pp. 463-488
-
-
Jeziorska, M.1
Bukowski, R.2
Cencek, W.3
Jaszunski, M.4
Jeziorski, B.5
Szalewicz, K.6
-
43
-
-
2942624014
-
-
10.1063/1.1704638
-
J. B. Anderson, J. Chem. Phys 120, 9886 (2004). 10.1063/1.1704638
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 9886
-
-
Anderson, J.B.1
-
44
-
-
2342517577
-
-
10.1021/jp037544i
-
W. Cencek, M. Jeziorska, R. Bukowski, M. Jaszunski, B. Jeziorski, and K. Szalewicz, J. Phys. Chem. A 108, 3211 (2004). 10.1021/jp037544i
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 3211
-
-
Cencek, W.1
Jeziorska, M.2
Bukowski, R.3
Jaszunski, M.4
Jeziorski, B.5
Szalewicz, K.6
-
45
-
-
0001556740
-
-
10.1063/1.478696
-
J. Komasa, J. Chem. Phys 110, 7909 (1999). 10.1063/1.478696
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 7909
-
-
Komasa, J.1
-
46
-
-
0035838254
-
2) revisited
-
DOI 10.1080/00268970010020609
-
R. J. Gdanitz, Mol. Phys. 99, 923 (2001). 10.1080/00268970010020609 (Pubitemid 35227770)
-
(2001)
Molecular Physics
, vol.99
, Issue.11
, pp. 923-930
-
-
Gdanitz, R.J.1
-
47
-
-
34548036058
-
Accurate pair interaction energies for helium from supermolecular Gaussian geminal calculations
-
DOI 10.1021/jp071437x
-
K. Patkowski, W. Cencek, M. Jeziorska, B. Jeziorski, and K. Szalewicz, J. Phys. Chem. A 111, 7611 (2007). 10.1021/jp071437x (Pubitemid 47280506)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.31
, pp. 7611-7623
-
-
Patkowski, K.1
Cencek, W.2
Jeziorska, M.3
Jeziorski, B.4
Szalewicz, K.5
-
48
-
-
34848907650
-
Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data
-
DOI 10.1063/1.2770721
-
M. Jeziorska, W. Cencek, K. Patkowski, B. Jeziorski, and K. Szalewicz, J. Chem. Phys 127, 124303 (2007). 10.1063/1.2770721 (Pubitemid 47502656)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.12
, pp. 124303
-
-
Jeziorska, M.1
Cencek, W.2
Patkowski, K.3
Jeziorski, B.4
Szalewicz, K.5
-
49
-
-
28844473807
-
Relativistic correction to the helium dimer interaction energy
-
DOI 10.1103/PhysRevLett.95.233004, 233004
-
W. Cencek, J. Komasa, K. Pachucki, and K. Szalewicz, Phys. Rev. Lett. 95, 233004 (2005). 10.1103/PhysRevLett.95.233004 (Pubitemid 41776901)
-
(2005)
Physical Review Letters
, vol.95
, Issue.23
, pp. 1-4
-
-
Cencek, W.1
Komasa, J.2
Pachucki, K.3
Szalewicz, K.4
-
52
-
-
0035827803
-
A critical note on extrapolated helium pair potentials
-
DOI 10.1063/1.1379577
-
W. Klopper, J. Chem. Phys 115, 761 (2001). 10.1063/1.1379577 (Pubitemid 32680610)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.2
, pp. 761-765
-
-
Klopper, W.1
-
53
-
-
0000696242
-
-
10.1063/1.473556
-
T. Korona, H. L. Williams, R. Bukowski, B. Jeziorski, and K. Szalewicz, J. Chem. Phys 106, 5109 (1997). 10.1063/1.473556
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 5109
-
-
Korona, T.1
Williams, H.L.2
Bukowski, R.3
Jeziorski, B.4
Szalewicz, K.5
-
54
-
-
0004204994
-
-
edited by R. J. Bartlett (World Scientific, London)
-
J. Noga, W. Klopper, and W. Kutzelnigg, in Recent Advances in Coupled Cluster Methods, edited by, R. J. Bartlett, (World Scientific, London, 1997), p. 1.
-
(1997)
Recent Advances in Coupled Cluster Methods
, pp. 1
-
-
Noga, J.1
Klopper, W.2
Kutzelnigg, W.3
-
59
-
-
77953049751
-
-
Thesis, University of Utrecht
-
T. van Mourik, Thesis, University of Utrecht, 1994.
-
(1994)
-
-
Van Mourik, T.1
-
61
-
-
0034301621
-
-
10.1063/1.1290001
-
R. J. Gdanitz, J. Chem. Phys 113, 5145 (2000). 10.1063/1.1290001
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 5145
-
-
Gdanitz, R.J.1
-
63
-
-
77953030002
-
-
Lecture from UIUC, QMC Summer chool
-
D. Ceperley, " Reptation Monte Carlo and other topics.," Lecture from UIUC, QMC Summer School, 2007, see http://www.mcc.uiuc.edu/ summerschool/2007/qmc/tutorials/reptation-ceperley.pdf.
-
(2007)
Reptation Monte Carlo and Other Topics
-
-
Ceperley, D.1
|