QMC dissociation energies of three-electron hemibonded radical cation dimers... and water clusters
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1 QMC dissociation energies of three-electron hemibonded radical cation dimers... and water clusters Idoia G. de Gurtubay TCM group. Cavendish Laboratory University of Cambridge Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 1/17
2 Outline 1. Two-center three-electron-bond radical cations Outline Motivation Results Conclusion e, 2 O, N 3, F, Ne emibonded e e O O N N F F Ne Ne A 2 A A Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 2/17
3 Outline 1. Two-center three-electron-bond radical cations Outline Motivation Results Conclusion e, 2 O, N 3, F, Ne emibonded e e O O N N F F Ne Ne A 2 A A 2. Water radical emibonded and proton transferred structures O O Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 2/17
4 Outline 1. Two-center three-electron-bond radical cations Outline Motivation Results Conclusion e, 2 O, N 3, F, Ne emibonded e e O O N N F F Ne Ne A 2 A A 2. Water radical emibonded and proton transferred structures 3. Water clusters Dimer: ( 2 O) O Trimer: ( 2 O) O Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 2/17
5 Why the 3 electron hemibonded systems? A A Outline Motivation Results Conclusion 2 electrons in a bonding state 1 electron in an antibonding state Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 3/17
6 Why the 3 electron hemibonded systems? A A Outline Motivation Results Conclusion 2 electrons in a bonding state 1 electron in an antibonding state Failure of standard DFT: overstimation of the stability of A 2 Self-interaction error (inaccurate XC functionals) 1 e system: XC functionals do not obey E C =0; E X = -E Self-interaction corrections Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 3/17
7 Why the 3 electron hemibonded systems? A A Outline Motivation Results Conclusion 2 electrons in a bonding state 1 electron in an antibonding state Failure of standard DFT: overstimation of the stability of A 2 Self-interaction error (inaccurate XC functionals) 1 e system: XC functionals do not obey E C =0; E X = -E Self-interaction corrections MP2, MP4, CI, CCSD(T) Basis set limit problem Accurate dissociation energies for small systems Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 3/17
8 QMC calculations for A 2 ow good is QMC? Outline Motivation Results Conclusion Benchmark: experiment and CCSD(T) Good test for pseudopotentials Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 4/17
9 QMC calculations for A 2 ow good is QMC? Outline Motivation Results Conclusion Benchmark: experiment and CCSD(T) Good test for pseudopotentials Slater-Jastrow trial wave function artree-fock single-particle orbitals using Gaussian basis sets (CCSD(T) geometries) Jastrow factor All electron Pseudopotential Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 4/17
10 Total energies (a) elium: e 2 e e e e e 2 AE F VMC (6) (4) (4) DMC (8) (1) (6) Psp F VMC (6) (7) (7) DMC (1) (1) (4) % correlation energy e e 2 AE pseudo Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 5/17
11 elium: e 2 e e Total energies (a) e e e 2 D e (kcal/mol) AE F VMC (6) (4) (4) 54.1(3) DMC (8) (1) (6) 56.75(4) Psp F VMC (6) (7) (7) 56.26(7) DMC (1) (1) (4) 56.41(3) D e (kcal/mol) BLYP B3LYP CCSD(T) SS(a=0.2) Exp Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 5/17
12 Total energies (a) Water. ( 2 O) 2 2 O 2 O 2 O 2 O ( 2 O) 2 AE F VMC (5) (2) (7) DMC (4) (2) (3) Psp F VMC (2) (2) (3) DMC (2) (2) (8) % correlation energy 2 O 2 O ( 2 O) 2 AE pseudo Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 6/17
13 Water. ( 2 O) 2 2 O 2 O Total energies (a) 2 O 2 O ( 2 O) 2 D e (kcal/mol) AE F VMC (5) (2) (7) 29.5 DMC (4) (2) (3) 37.2(2) Psp F VMC (2) (2) (3) 26.4 DMC (2) (2) (8) 38.2(1) 2 O CCSD(T)-R CCSD(T) CBS limit (2) DMC (2) Experiment D e (kcal/mol) BLYP B3LYP MP2/QZ CCSD(T) 39.2;40.75 SS(a=0.2) Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 6/17
14 Total energies (a) Ammonia. (N 3 ) 2 N 3 N 3 N 3 N 3 (N 3 ) 2 AE F VMC (4) (3) (5) DMC (7) (6) (3) Psp F VMC (2) (1) (2) DMC (3) (2) (8) % correlation energy N 3 N 3 (N 3 ) 2 AE pseudo Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 7/17
15 Total energies (a) Ammonia. (N 3 ) 2 N 3 N 3 N 3 N 3 (N 3 ) 2 D e (kcal/mol) AE F VMC (4) (3) (5) 33(3) DMC (7) (6) (3) 34.46(5) Psp F VMC (2) (1) (2) 29(2) DMC (3) (2) (8) 34.81(5) D e (kcal/mol) BLYP B3LYP MP2/6-311G** CCSD(T) SS(a=0.2) Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 7/17
16 Total energies (a) ydrogen Fluoride. (F) 2 F F F F (F) 2 AE F VMC (6) (6) (9) DMC (7) (7) (1) Psp F VMC (3) (3) (4) DMC (2) (2) (6) % correlation energy F F (F) 2 AE pseudo Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 8/17
17 ydrogen Fluoride. (F) 2 F F Total energies (a) F F (F) 2 D e (kcal/mol) AE F VMC (6) (6) (9) DMC (7) (7) (1) 37.5(1) Psp F VMC (3) (3) (4) DMC (2) (2) (6) 34.18(4) D e (kcal/mol) BLYP B3LYP MP2/6-311G** CCSD(T) SS(a=0.2) Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 8/17
18 Total energies (a) Neon. Ne 2 Ne Ne Ne Ne Ne 2 AE F VMC (7) (7) (1) DMC (7) (6) (2) Psp F VMC (3) (3) (5) DMC (3) (3) (7) % correlation energy Ne Ne Ne 2 AE pseudo Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 9/17
19 Neon. Ne 2 Ne Ne Total energies (a) Ne Ne Ne 2 D e (kcal/mol) AE F VMC (7) (7) (1) 10 DMC (7) (6) (2) 24.8(1) Psp F VMC (3) (3) (5) 11(4) DMC (3) (3) (7) 24.12(5) D e (kcal/mol) BLYP B3LYP MP2/6-311G** CCSD(T) SS(a=0.2) Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 9/17
20 Summary for hemibonded systems QMC works well for the D e of 3-electron hemibonded systems Outline Motivation Results Conclusion Consistent values between QMC and existing CCSD(T) calculations AE and pseudopotential calculations are in good agreement Very good quality of the pseudopotentials used Useful for larger systems Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 10/17
21 Water radical: ( 2 O) 2 emibonded structure Proton transferred structure ( 2 O O 2 ) ( 3 O O) Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 11/17
22 Water radical: ( 2 O) 2 emibonded structure Proton transferred structure ( 2 O O 2 ) ( 3 O O) E DMC = (3) a E CCSD(T) = a E DMC = (2) a E CCSD(T) = a (kcal/mol) DFT -5.1 MP4 8.9 CCSD(T) extr 7.7 DMC (AE) 9.7(2) DMC (Psp) 10.13(8) Slightly different geometry: (kcal/mol) DMC (AE) 14.8 (5) DMC (Psp) 14.6 (2) Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 11/17
23 Water clusters A lot of literature Outline Motivation Results Conclusion F: with increasing basis sets DFT: several XC functionals MP2: extrapolating to the Complete Basis Set (CBS) limit CCSD(T) Basis Set Superposition Error: artificially lowers the energy of the monomer CP correction (undercorrection) Open to experimental verification (except for the dimer) Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 12/17
24 Water dimer: ( 2 O) 2 Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 13/17
25 Water dimer: ( 2 O) 2 geometry 2 O ( 2 O) 2 D e (kcal/mol) AE F VMC (5) (7) 32 DMC (4) (9) 5.94(7) Psp F VMC (2) (3) 6 DMC (2) (3) 5.41(3) % correlation energy 2 O ( 2 O) 2 AE pseudo D e (kcal/mol) CCSD(T) 5.04(5) MP2 CBS 5.00 DFT BLYP 4.3 DFT GGA 5.55 Experiment 5.44±0.7 Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 13/17
26 Water trimer: ( 2 O) 3 Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 14/17
27 Water trimer: ( 2 O) 3 geometry 2 O ( 2 O) 3 D e (kcal/mol) AE F VMC (5) (9) 37.6 DMC (4) Psp F VMC (2) (3) 14.4 DMC (2) (6) 16.22(6) % correlation energy 2 O ( 2 O) 3 AE 73.2 pseudo D e (kcal/mol) MP2 6Z MP2 est 15.9(2) DFT BLYP 13.7 Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 14/17
28 Conclusion QMC calculations on the dissociation energy of Outline Motivation Results Conclusion emibonded e, 2 O, N 3, F, Ne radical dimers emibonded and -bonded water radicals Water dimer and trimer Accurate results wrt experiment and quantum chemistry calculations Pseudopotential and AE calculations agree = use QMC with pseudopotentials for larger systems Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 15/17
29 What next? Multideterminants Outline Motivation Results Conclusion Backflow Orbital optimization... Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 16/17
30 Acknowledgments... Outline Motivation Results Conclusion Special thanks to Andrea, Mike and Neil for answering (sooooooo patiently) all my questions about CRYSTAL and CASINO Finantial support from the Basque Government through Research Fellowship BFI 04/183 Calculations were performed at the Cambridge-Cranfield igh Performance Computing Facility Idoia G. de Gurtubay. Quantum Monte Carlo in the Apuan Alps. July 26, 2005 QMC dissociation energies of... - p. 17/17
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