-
2
-
-
0037158125
-
Benchmark quantum Monte Carlo calculations
-
Grossman J C 2002 Benchmark quantum Monte Carlo calculations J. Chem. Phys. 117 1434
-
(2002)
J. Chem. Phys.
, vol.117
, Issue.4
, pp. 1434
-
-
Grossman, J.C.1
-
4
-
-
7544248602
-
Quantum Monte Carlo method using phase-free random walks with Slater determinants
-
Zhang S and Krakauer H 2003 Quantum Monte Carlo method using phase-free random walks with Slater determinants Phys. Rev. Lett. 90 136401
-
(2003)
Phys. Rev. Lett.
, vol.90
, Issue.13
, pp. 136401
-
-
Zhang, S.1
Krakauer, H.2
-
5
-
-
18244367393
-
Energy and variance optimization of many-body wavefunctions
-
Umrigar C J and Filippi C 2005 Energy and variance optimization of many-body wavefunctions Phys. Rev. Lett. 94 150201
-
(2005)
Phys. Rev. Lett.
, vol.94
, Issue.15
, pp. 150201
-
-
Umrigar, C.J.1
Filippi, C.2
-
6
-
-
0001073472
-
Optimized trial wavefunctions for quantum Monte Carlo calculations
-
Umrigar C J, Wilson K G and Wilkins J W 1988 Optimized trial wavefunctions for quantum Monte Carlo calculations Phys. Rev. Lett. 60 1719
-
(1988)
Phys. Rev. Lett.
, vol.60
, Issue.17
, pp. 1719
-
-
Umrigar, C.J.1
Wilson, K.G.2
Wilkins, J.W.3
-
7
-
-
0001665402
-
Correlated Monte Carlo wavefunctions for the atoms He through Ne
-
Schmidt K E and Moskowitz J W 1990 Correlated Monte Carlo wavefunctions for the atoms He through Ne J. Chem. Phys. 93 4172-8
-
(1990)
J. Chem. Phys.
, vol.93
, Issue.6
, pp. 4172-4178
-
-
Schmidt, K.E.1
Moskowitz, J.W.2
-
9
-
-
4243756612
-
Reptation quantum Monte Carlo: A method for unbiased ground-state averages and imaginary-time correlations
-
Baroni S and Moroni S 1999 Reptation quantum Monte Carlo: a method for unbiased ground-state averages and imaginary-time correlations Phys. Rev. Lett. 82 4745
-
(1999)
Phys. Rev. Lett.
, vol.82
, Issue.24
, pp. 4745
-
-
Baroni, S.1
Moroni, S.2
-
11
-
-
0000962117
-
Correlated sampling in quantum Monte Carlo: A route to forces
-
Filippi C and Umrigar C J 2000 Correlated sampling in quantum Monte Carlo: a route to forces Phys. Rev. B 61 R16291
-
(2000)
Phys. Rev.
, vol.61
, Issue.24
, pp. 16291
-
-
Filippi, C.1
Umrigar, C.J.2
-
12
-
-
0348207641
-
Zero-variance zero-bias principle for observables in quantum Monte Carlo: Application to forces
-
Assaraf R and Caffarel M 2003 Zero-variance zero-bias principle for observables in quantum Monte Carlo: application to forces J. Chem. Phys. 119 10536
-
(2003)
J. Chem. Phys.
, vol.119
, Issue.20
, pp. 10536
-
-
Assaraf, R.1
Caffarel, M.2
-
13
-
-
18044384242
-
Accurate, efficient, and simple forces computed with quantum Monte Carlo methods
-
Chiesa S, Ceperley D M and Zhang S 2005 Accurate, efficient, and simple forces computed with quantum Monte Carlo methods Phys. Rev. Lett. 94 036404
-
(2005)
Phys. Rev. Lett.
, vol.94
, Issue.3
, pp. 036404
-
-
Chiesa, S.1
Ceperley, D.M.2
Zhang, S.3
-
14
-
-
33846349215
-
Equation of state and Raman frequency of diamond from quantum Monte Carlo simulations
-
Maezono R, Ma A, Towler M D and Needs R J 2007 Equation of state and Raman frequency of diamond from quantum Monte Carlo simulations Phys. Rev. Lett. 98 025701
-
(2007)
Phys. Rev. Lett.
, vol.98
, Issue.2
, pp. 025701
-
-
Maezono, R.1
Ma, A.2
Towler, M.D.3
Needs, R.J.4
-
15
-
-
34547315868
-
Quantum Monte Carlo for transition metal systems: Method developments and applications
-
Wagner L K 2006 Quantum Monte Carlo for transition metal systems: method developments and applications Thesis
-
(2006)
Thesis
-
-
Wagner, L.K.1
-
16
-
-
0000435255
-
Nonlocal pseudopotentials and diffusion Monte Carlo
-
Mitas L, Shirley E L and Ceperley D M 1991 Nonlocal pseudopotentials and diffusion Monte Carlo J. Chem. Phys. 95 3467
-
(1991)
J. Chem. Phys.
, vol.95
, Issue.5
, pp. 3467
-
-
Mitas, L.1
Shirley, E.L.2
Ceperley, D.M.3
-
18
-
-
0013544130
-
Probing the accuracy of pseudopotentials for transition metals in quantum Monte Carlo calculations
-
Flad H-J and Dolg M 1997 Probing the accuracy of pseudopotentials for transition metals in quantum Monte Carlo calculations J. Chem. Phys. 107 7951-9
-
(1997)
J. Chem. Phys.
, vol.107
, Issue.19
, pp. 7951-7959
-
-
Flad, H.-J.1
Dolg, M.2
-
19
-
-
25044459461
-
First-principles investigation of ferroelectricity in perovskite compounds
-
King-Smith R D and Vanderbilt D 1994 First-principles investigation of ferroelectricity in perovskite compounds Phys. Rev. B 49 5828-44
-
(1994)
Phys. Rev.
, vol.49
, Issue.9
, pp. 5828-5844
-
-
King-Smith, R.D.1
Vanderbilt, D.2
-
20
-
-
0001293662
-
Finite-size errors in quantum many-body simulations of extended systems
-
Kent P R C, Hood R Q, Williamson A J, Needs R J, Foulkes W M C and Rajagopal G 1999 Finite-size errors in quantum many-body simulations of extended systems Phys. Rev. B 59 1917-29
-
(1999)
Phys. Rev.
, vol.59
, Issue.3
, pp. 1917-1929
-
-
Kent, P.R.C.1
Hood, R.Q.2
Williamson, A.J.3
Needs, R.J.4
Foulkes, W.M.C.5
Rajagopal, G.6
-
21
-
-
33747703741
-
Finite-size error in many-body simulations with long-range interactions
-
Chiesa S, Ceperley D M, Martin R M and Holzmann M 2006 Finite-size error in many-body simulations with long-range interactions Phys. Rev. Lett. 97 076404
-
(2006)
Phys. Rev. Lett.
, vol.97
, Issue.7
, pp. 076404
-
-
Chiesa, S.1
Ceperley, D.M.2
Martin, R.M.3
Holzmann, M.4
-
22
-
-
27144556953
-
Diffusion Monte Carlo method with lattice regularization
-
Casula M, Filippi C and Sorella S 2005 Diffusion Monte Carlo method with lattice regularization Phys. Rev. Lett. 95 100201
-
(2005)
Phys. Rev. Lett.
, vol.95
, Issue.10
, pp. 100201
-
-
Casula, M.1
Filippi, C.2
Sorella, S.3
-
23
-
-
0037436825
-
A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules
-
Wagner L K and Mitas L 2003 A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules Chem. Phys. Lett. 370 412
-
(2003)
Chem. Phys. Lett.
, vol.370
, Issue.3-4
, pp. 412
-
-
Wagner, L.K.1
Mitas, L.2
-
24
-
-
0000189651
-
Density-functional thermochemistry. III. the role of exact exchange
-
Becke Axel D 1993 Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 5648-52
-
(1993)
J. Chem. Phys.
, vol.98
, Issue.7
, pp. 5648-5652
-
-
Becke Axel, D.1
-
25
-
-
33846423125
-
Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo
-
Wagner L K and Mitas L 2007 Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo J. Chem. Phys. 126 034105
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 034105
-
-
Wagner, L.K.1
Mitas, L.2
-
27
-
-
34547291996
-
-
2004 Persistence of Vision Pt. Ltd. Persistence of vision (tm) raytracer
-
(2004)
-
-
-
28
-
-
31544458461
-
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
-
Furche F and Perdew J P 2006 The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry J. Chem. Phys. 124 044103
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 044103
-
-
Furche, F.1
Perdew, J.P.2
-
29
-
-
33646182134
-
Theoretical study of the first transition row oxides and sulfides
-
Bauschlicher C W and Maitre P 1995 Theoretical study of the first transition row oxides and sulfides Theor. Chim. Acta 90 189
-
(1995)
Theor. Chim. Acta
, vol.90
, pp. 189
-
-
Bauschlicher, C.W.1
Maitre, P.2
-
30
-
-
33244478534
-
Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules
-
Al-Saidi W A, Krakauer H and Zhang S 2006 Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules Phys. Rev. B 73 075103
-
(2006)
Phys. Rev.
, vol.73
, pp. 075103
-
-
Al-Saidi, W.A.1
Krakauer, H.2
Zhang, S.3
-
32
-
-
0001372082
-
Quantum Monte Carlo study of the dipole moment of CO
-
Schautz F and Flad H-J 1999 Quantum Monte Carlo study of the dipole moment of CO J. Chem. Phys. 110 11700-7
-
(1999)
J. Chem. Phys.
, vol.110
, Issue.24
, pp. 11700-11707
-
-
Schautz, F.1
Flad, H.-J.2
-
33
-
-
0000864022
-
Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula I. Formalism
-
Caffarel M and Claverie P 1988 Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula I. Formalism J. Chem. Phys. 88 1088-99
-
(1988)
J. Chem. Phys.
, vol.88
, Issue.2
, pp. 1088-1099
-
-
Caffarel, M.1
Claverie, P.2
-
34
-
-
36549094224
-
Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula II. Applications to simple systems
-
Caffarel M and Claverie P 1988 Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac formula II. Applications to simple systems J. Chem. Phys. 88 1100-9
-
(1988)
J. Chem. Phys.
, vol.88
, Issue.2
, pp. 1100-1109
-
-
Caffarel, M.1
Claverie, P.2
-
36
-
-
0007806535
-
Diffusion Monte Carlo methods with a fixed number of walkers
-
Assaraf R, Caffarel M and Khelif A 2000 Diffusion Monte Carlo methods with a fixed number of walkers Phys. Rev. E 61 4566-75
-
(2000)
Phys. Rev.
, vol.61
, Issue.4
, pp. 4566-4575
-
-
Assaraf, R.1
Caffarel, M.2
Khelif, A.3
-
38
-
-
0242334157
-
The permanent electric dipole moments of the X3D, E3P, A3P and B3P states of titanium monoxide, TiO
-
Steimle T C and Virgo W 2003 The permanent electric dipole moments of the X3D, E3P, A3P and B3P states of titanium monoxide, TiO Chem. Phys. Lett. 381 30
-
(2003)
Chem. Phys. Lett.
, vol.381
, Issue.1-2
, pp. 30
-
-
Steimle, T.C.1
Virgo, W.2
-
39
-
-
0642270549
-
Variational quantum Monte-Carlo approach to the electronic structure of NiO
-
Tanaka S 1995 Variational quantum Monte-Carlo approach to the electronic structure of NiO J. Phys. Soc. Japan 64 4270
-
(1995)
J. Phys. Soc. Japan
, vol.64
, Issue.11
, pp. 4270
-
-
Tanaka, S.1
-
40
-
-
0346726226
-
The diffusion quantum Monte Carlo method: Designing trial wavefunctions for NiO
-
Needs R J and Towler M D 2003 The diffusion quantum Monte Carlo method: designing trial wavefunctions for NiO Int. J. Mod. Phys. B 17 5425 (also available at http://www.tcm.phy.cam.ac.uk/∼mdt26/publications.html)
-
(2003)
Int. J. Mod. Phys.
, vol.17
, Issue.28
, pp. 5425
-
-
Needs, R.J.1
Towler, M.D.2
-
43
-
-
0001475454
-
Toward reliable density functional methods without adjustable parameters: The pbe0 model
-
Adamo C and Barone V 1999 Toward reliable density functional methods without adjustable parameters: the pbe0 model J. Chem. Phys. 110 6158-70
-
(1999)
J. Chem. Phys.
, vol.110
, Issue.13
, pp. 6158-6170
-
-
Adamo, C.1
Barone, V.2
-
44
-
-
0142020915
-
Geminal wavefunctions with Jastrow correlation: A first application to atoms
-
Casula M and Sorella S 2003 Geminal wavefunctions with Jastrow correlation: a first application to atoms J. Chem. Phys. 119 6500-11
-
(2003)
J. Chem. Phys.
, vol.119
, Issue.13
, pp. 6500-6511
-
-
Casula, M.1
Sorella, S.2
-
45
-
-
33645682531
-
Pfaffian pairing wavefunctions in electronic-structure quantum Monte Carlo simulations
-
Bajdich M, Mitas L, Drobny G, Wagner L K and Schmidt K E 2006 Pfaffian pairing wavefunctions in electronic-structure quantum Monte Carlo simulations Phys. Rev. Lett. 96 130201
-
(2006)
Phys. Rev. Lett.
, vol.96
, Issue.13
, pp. 130201
-
-
Bajdich, M.1
Mitas, L.2
Drobny, G.3
Wagner, L.K.4
Schmidt, K.E.5
-
46
-
-
33745147543
-
Quantum Monte Carlo study of the Ne atom and the Ne+ ion
-
Drummond N D, Rios P L, Ma A, Trail J R, Spink G G, Towler M D and Needs R J 2006 Quantum Monte Carlo study of the Ne atom and the Ne+ ion J. Chem. Phys. 124 224104
-
(2006)
J. Chem. Phys.
, vol.124
, Issue.22
, pp. 224104
-
-
Drummond, N.D.1
Rios, P.L.2
Ma, A.3
Trail, J.R.4
Spink, G.G.5
Towler, M.D.6
Needs, R.J.7
-
47
-
-
33845674060
-
Inhomogeneous backflow transformations in quantum Monte Carlo calculations
-
Rios P L, Ma A, Drummond N D, Towler M D and Needs R J 2006 Inhomogeneous backflow transformations in quantum Monte Carlo calculations Phys. Rev. E 74 066701
-
(2006)
Phys. Rev.
, vol.74
, Issue.6
, pp. 066701
-
-
Rios, P.L.1
Ma, A.2
Drummond, N.D.3
Towler, M.D.4
Needs, R.J.5
-
48
-
-
33947227272
-
Alleviation of the fermion-sign problem by optimization of many-body wavefunctions
-
Umrigar C J, Toulouse J, Filippi C, Sorella S and Hennig R G 2007 Alleviation of the fermion-sign problem by optimization of many-body wavefunctions Phys. Rev. Lett. 98 110201
-
(2007)
Phys. Rev. Lett.
, vol.98
, Issue.11
, pp. 110201
-
-
Umrigar, C.J.1
Toulouse, J.2
Filippi, C.3
Sorella, S.4
Hennig, R.G.5
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