Finite-Size Error Cancellation in Diffusion Monte Carlo Calculations of Surface Chemistry

Iyer, Gopal R.; Rubenstein, Brenda M.

doi:10.1021/acs.jpca.2c01957

Finite-Size Error Cancellation in Diffusion Monte Carlo Calculations of Surface Chemistry

Journal Article · 12 July 2022 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.2c01957· OSTI ID:1981894

Iyer, Gopal R. ^[1]; ^[1]

Department of Chemistry, Brown University, Providence, Rhode Island 02912, United States

Not provided.

Research Organization:: US Department of Energy (USDOE), Washington, DC (United States). Office of Energy Efficiency and Renewable Energy (EERE)

Sponsoring Organization:: USDOE

DOE Contract Number:: NONE;

OSTI ID:: 1981894

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 28 Vol. 126; ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (86)

Fundamental Concepts in Heterogeneous Catalysis Nørskov, Jens K.; Studt, Felix; Abild-Pedersen, Frank John Wiley & Sons, Inc. https://doi.org/10.1002/9781118892114	book	January 2014
Heterogeneous Catalysis Schlögl, Robert Angewandte Chemie International Edition, Vol. 54, Issue 11 https://doi.org/10.1002/anie.201410738	journal	February 2015
Adsorption of CO on Pt(111) and Pt 6(111) × (111) studied by high resolution electron energy loss spectroscopy and thermal desorption spectroscopy Hopster, H.; Ibach, H. Surface Science, Vol. 77, Issue 1 https://doi.org/10.1016/0039-6028(78)90164-4	journal	October 1978
On the adsorption of CO on Pt(111) Steininger, H.; Lehwald, S.; Ibach, H. Surface Science, Vol. 123, Issue 2-3 https://doi.org/10.1016/0039-6028(82)90328-4	journal	December 1982
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems Gagliardi, Laura; Truhlar, Donald G.; Li Manni, Giovanni Accounts of Chemical Research, Vol. 50, Issue 1 https://doi.org/10.1021/acs.accounts.6b00471	journal	December 2016
CO ₂ Reduction: From Homogeneous to Heterogeneous Electrocatalysis Zhang, Sheng; Fan, Qun; Xia, Rong Accounts of Chemical Research, Vol. 53, Issue 1 https://doi.org/10.1021/acs.accounts.9b00496	journal	December 2019
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities Vogiatzis, Konstantinos D.; Polynski, Mikhail V.; Kirkland, Justin K. Chemical Reviews, Vol. 119, Issue 4 https://doi.org/10.1021/acs.chemrev.8b00361	journal	October 2018
Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo Shee, James; Zhang, Shiwei; Reichman, David R. Journal of Chemical Theory and Computation, Vol. 13, Issue 6 https://doi.org/10.1021/acs.jctc.7b00224	journal	May 2017
Quantum Monte Carlo Calculations on a Benchmark Molecule–Metal Surface Reaction: H ₂ + Cu(111) Doblhoff-Dier, Katharina; Meyer, Jörg; Hoggan, Philip E. Journal of Chemical Theory and Computation, Vol. 13, Issue 7 https://doi.org/10.1021/acs.jctc.7b00344	journal	June 2017
Nature of Interlayer Binding and Stacking of sp–sp ² Hybridized Carbon Layers: A Quantum Monte Carlo Study Shin, Hyeondeok; Kim, Jeongnim; Lee, Hoonkyung Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00747	journal	October 2017
Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo Petras, Hayley R.; Graham, Daniel S.; Ramadugu, Sai Kumar Journal of Chemical Theory and Computation, Vol. 15, Issue 10 https://doi.org/10.1021/acs.jctc.9b00571	journal	August 2019
Quantum Monte Carlo Approach for Determining the Activation Barrier of Water Addition to Carbon Monoxide Adsorbed on Pt(111) within 1 kJ/mol Sharma, Rajesh O.; Rantala, Tapio T.; Hoggan, Philip E. The Journal of Physical Chemistry C, Vol. 124, Issue 48 https://doi.org/10.1021/acs.jpcc.0c07304	journal	November 2020
Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion Janthon, Patanachai; Viñes, Francesc; Sirijaraensre, Jakkapan The Journal of Physical Chemistry C, Vol. 121, Issue 7 https://doi.org/10.1021/acs.jpcc.7b00365	journal	February 2017
Quantum Monte Carlo Studies of CO Adsorption on Transition Metal Surfaces Hsing, Cheng-Rong; Chang, Chun-Ming; Cheng, Ching The Journal of Physical Chemistry C, Vol. 123, Issue 25 https://doi.org/10.1021/acs.jpcc.9b03780	journal	June 2019
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science Lau, Bryan T. G.; Knizia, Gerald; Berkelbach, Timothy C. The Journal of Physical Chemistry Letters, Vol. 12, Issue 3 https://doi.org/10.1021/acs.jpclett.0c03274	journal	January 2021
Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods Hao, Hongxia; Shee, James; Upadhyay, Shiv The Journal of Physical Chemistry Letters, Vol. 9, Issue 21 https://doi.org/10.1021/acs.jpclett.8b02733	journal	October 2018
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods Brandenburg, Jan Gerit; Zen, Andrea; Fitzner, Martin The Journal of Physical Chemistry Letters, Vol. 10, Issue 3 https://doi.org/10.1021/acs.jpclett.8b03679	journal	January 2019
Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis Gaggioli, Carlo Alberto; Stoneburner, Samuel J.; Cramer, Christopher J. ACS Catalysis, Vol. 9, Issue 9 https://doi.org/10.1021/acscatal.9b01775	journal	August 2019
Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo Prayogo, Genki I.; Shin, Hyeondeok; Benali, Anouar ACS Omega, Vol. 6, Issue 38 https://doi.org/10.1021/acsomega.1c03318	journal	September 2021
Ground- and Excited-State Geometry Optimization of Small Organic Molecules with Quantum Monte Carlo Guareschi, Riccardo; Filippi, Claudia Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct400876y	journal	November 2013
Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green’s Function Theory Calculations on Peridinin Coccia, Emanuele; Varsano, Daniele; Guidoni, Leonardo Journal of Chemical Theory and Computation, Vol. 10, Issue 2 https://doi.org/10.1021/ct400943a	journal	January 2014
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions Benali, Anouar; Shulenburger, Luke; Romero, Nichols A. Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct5003225	journal	June 2014
Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods Ganesh, P.; Kim, Jeongnim; Park, Changwon Journal of Chemical Theory and Computation, Vol. 10, Issue 12 https://doi.org/10.1021/ct500617z	journal	November 2014
A Density Functional Theory Study of the Interaction between CO and O on a Pt Surface: CO/Pt(111), O/Pt(111), and CO/O/Pt(111) Bleakley, K.; Hu, P. Journal of the American Chemical Society, Vol. 121, Issue 33 https://doi.org/10.1021/ja983363w	journal	July 1999
The CO/Pt(111) Puzzle ^† Feibelman, Peter J.; Hammer, B.; Nørskov, J. K. The Journal of Physical Chemistry B, Vol. 105, Issue 18 https://doi.org/10.1021/jp002302t	journal	May 2001
Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations Hellman, A.; Baerends, E. J.; Biczysko, M. The Journal of Physical Chemistry B, Vol. 110, Issue 36 https://doi.org/10.1021/jp056982h	journal	September 2006
Towards an exact description of electronic wavefunctions in real solids Booth, George H.; Grüneis, Andreas; Kresse, Georg Nature, Vol. 493, Issue 7432 https://doi.org/10.1038/nature11770	journal	December 2012
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti ₄ O ₇ Magnéli phase Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T. Physical Chemistry Chemical Physics, Vol. 18, Issue 27 https://doi.org/10.1039/C6CP02067D	journal	January 2016
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels Peterson, Andrew A.; Abild-Pedersen, Frank; Studt, Felix Energy & Environmental Science, Vol. 3, Issue 9 https://doi.org/10.1039/c0ee00071j	journal	January 2010
Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models Karalti, Ozan; Alfè, Dario; Gillan, Michael J. Physical Chemistry Chemical Physics, Vol. 14, Issue 21 https://doi.org/10.1039/c2cp00015f	journal	January 2012
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
CO on Pt(111) puzzle: A possible solution Grinberg, Ilya; Yourdshahyan, Yashar; Rappe, Andrew M. The Journal of Chemical Physics, Vol. 117, Issue 5 https://doi.org/10.1063/1.1488596	journal	August 2002
CO on Pt(111): A puzzle revisited Olsen, R. A.; Philipsen, P. H. T.; Baerends, E. J. The Journal of Chemical Physics, Vol. 119, Issue 8 https://doi.org/10.1063/1.1593629	journal	August 2003
Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set Marsman, M.; Grüneis, A.; Paier, J. The Journal of Chemical Physics, Vol. 130, Issue 18 https://doi.org/10.1063/1.3126249	journal	January 2009
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space Booth, George H.; Thom, Alex J. W.; Alavi, Ali The Journal of Chemical Physics, Vol. 131, Issue 5 https://doi.org/10.1063/1.3193710	journal	January 2009
Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited Casula, Michele; Moroni, Saverio; Sorella, Sandro The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3380831	journal	April 2010
A diffusion Monte Carlo algorithm with very small time‐step errors Umrigar, C. J.; Nightingale, M. P.; Runge, K. J. The Journal of Chemical Physics, Vol. 99, Issue 4 https://doi.org/10.1063/1.465195	journal	August 1993
Minimum energy pathways via quantum Monte Carlo Saccani, S.; Filippi, C.; Moroni, S. The Journal of Chemical Physics, Vol. 138, Issue 8 https://doi.org/10.1063/1.4792717	journal	February 2013
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole The Journal of Chemical Physics, Vol. 141, Issue 18 https://doi.org/10.1063/1.4898356	journal	November 2014
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kim, Jeongnim The Journal of Chemical Physics, Vol. 142, Issue 16 https://doi.org/10.1063/1.4919242	journal	April 2015
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo Al-Hamdani, Yasmine S.; Ma, Ming; Alfè, Dario The Journal of Chemical Physics, Vol. 142, Issue 18 https://doi.org/10.1063/1.4921106	journal	May 2015
Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule Caffarel, Michel; Applencourt, Thomas; Giner, Emmanuel The Journal of Chemical Physics, Vol. 144, Issue 15 https://doi.org/10.1063/1.4947093	journal	April 2016
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface Tsatsoulis, Theodoros; Hummel, Felix; Usvyat, Denis The Journal of Chemical Physics, Vol. 146, Issue 20 https://doi.org/10.1063/1.4984048	journal	May 2017
An efficient hybrid orbital representation for quantum Monte Carlo calculations Luo, Ye; Esler, Kenneth P.; Kent, Paul R. C. The Journal of Chemical Physics, Vol. 149, Issue 8 https://doi.org/10.1063/1.5037094	journal	August 2018
Direct evaluation of the force constant matrix in quantum Monte Carlo Liu, Y. Y. F.; Andrews, B.; Conduit, G. J. The Journal of Chemical Physics, Vol. 150, Issue 3 https://doi.org/10.1063/1.5070138	journal	January 2019
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo Kent, P. R. C.; Annaberdiyev, Abdulgani; Benali, Anouar The Journal of Chemical Physics, Vol. 152, Issue 17 https://doi.org/10.1063/5.0004860	journal	May 2020
Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond Benali, Anouar; Gasperich, Kevin; Jordan, Kenneth D. The Journal of Chemical Physics, Vol. 153, Issue 18 https://doi.org/10.1063/5.0021036	journal	November 2020
Quantum Monte Carlo calculations on dissociative chemisorption of H ₂ + Al(110): Minimum barrier heights and their comparison to DFT values Powell, Andrew D.; Kroes, Geert-Jan; Doblhoff-Dier, Katharina The Journal of Chemical Physics, Vol. 153, Issue 22 https://doi.org/10.1063/5.0022919	journal	December 2020
Taming the fixed-node error in diffusion Monte Carlo via range separation Scemama, Anthony; Giner, Emmanuel; Benali, Anouar The Journal of Chemical Physics, Vol. 153, Issue 17 https://doi.org/10.1063/5.0026324	journal	November 2020
Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo Anderson, Tyler A.; Umrigar, C. J. The Journal of Chemical Physics, Vol. 154, Issue 21 https://doi.org/10.1063/5.0052838	journal	June 2021
A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaS_xSe_1−x Wines, Daniel; Saritas, Kayahan; Ataca, Can The Journal of Chemical Physics, Vol. 155, Issue 19 https://doi.org/10.1063/5.0070423	journal	November 2021
Density functional theory in surface chemistry and catalysis Norskov, J. K.; Abild-Pedersen, F.; Studt, F. Proceedings of the National Academy of Sciences, Vol. 108, Issue 3 https://doi.org/10.1073/pnas.1006652108	journal	January 2011
The energetics of oxide surfaces by quantum Monte Carlo Alfè, D.; Gillan, M. J. Journal of Physics: Condensed Matter, Vol. 18, Issue 35 https://doi.org/10.1088/0953-8984/18/35/L01	journal	August 2006
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Phase stability of TiO ₂ polymorphs from diffusion Quantum Monte Carlo Luo, Ye; Benali, Anouar; Shulenburger, Luke New Journal of Physics, Vol. 18, Issue 11 https://doi.org/10.1088/1367-2630/18/11/113049	journal	November 2016
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Diffusion Monte Carlo study of O 2 adsorption on single layer graphene Shin, Hyeondeok; Luo, Ye; Benali, Anouar Physical Review B, Vol. 100, Issue 7 https://doi.org/10.1103/PhysRevB.100.075430	journal	August 2019
Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids Malone, Fionn D.; Benali, Anouar; Morales, Miguel A. Physical Review B, Vol. 102, Issue 16 https://doi.org/10.1103/PhysRevB.102.161104	journal	October 2020
Ground state of solid hydrogen at high pressures Ceperley, D. M.; Alder, B. J. Physical Review B, Vol. 36, Issue 4 https://doi.org/10.1103/PhysRevB.36.2092	journal	August 1987
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
Finite-size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions Fraser, Louisa M.; Foulkes, W. M. C.; Rajagopal, G. Physical Review B, Vol. 53, Issue 4 https://doi.org/10.1103/PhysRevB.53.1814	journal	January 1996
Elimination of Coulomb finite-size effects in quantum many-body simulations Williamson, A. J.; Rajagopal, G.; Needs, R. J. Physical Review B, Vol. 55, Issue 8 https://doi.org/10.1103/PhysRevB.55.R4851	journal	February 1997
Correlated sampling in quantum Monte Carlo: A route to forces Filippi, Claudia; Umrigar, C. J. Physical Review B, Vol. 61, Issue 24 https://doi.org/10.1103/PhysRevB.61.R16291	journal	June 2000
First-principles extrapolation method for accurate CO adsorption energies on metal surfaces Mason, Sara E.; Grinberg, Ilya; Rappe, Andrew M. Physical Review B, Vol. 69, Issue 16 https://doi.org/10.1103/PhysRevB.69.161401	journal	April 2004
Schottky defect formation energy in MgO calculated by diffusion Monte Carlo Alfè, D.; Gillan, M. J. Physical Review B, Vol. 71, Issue 22 https://doi.org/10.1103/PhysRevB.71.220101	journal	June 2005
Beyond the locality approximation in the standard diffusion Monte Carlo method Casula, Michele Physical Review B, Vol. 74, Issue 16 https://doi.org/10.1103/PhysRevB.74.161102	journal	October 2006
Finite-size errors in continuum quantum Monte Carlo calculations Drummond, N. D.; Needs, R. J.; Sorouri, A. Physical Review B, Vol. 78, Issue 12 https://doi.org/10.1103/PhysRevB.78.125106	journal	September 2008
Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations Pozzo, M.; Alfè, D. Physical Review B, Vol. 78, Issue 24 https://doi.org/10.1103/PhysRevB.78.245313	journal	December 2008
Ab initio many-body study of cobalt adatoms adsorbed on graphene Virgus, Yudistira; Purwanto, Wirawan; Krakauer, Henry Physical Review B, Vol. 86, Issue 24 https://doi.org/10.1103/PhysRevB.86.241406	journal	December 2012
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step Zen, Andrea; Sorella, Sandro; Gillan, Michael J. Physical Review B, Vol. 93, Issue 24 https://doi.org/10.1103/PhysRevB.93.241118	journal	June 2016
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms Lin, C.; Zong, F. H.; Ceperley, D. M. Physical Review E, Vol. 64, Issue 1 https://doi.org/10.1103/PhysRevE.64.016702	journal	June 2001
Finite-Size Correction in Many-Body Electronic Structure Calculations Kwee, Hendra; Zhang, Shiwei; Krakauer, Henry Physical Review Letters, Vol. 100, Issue 12 https://doi.org/10.1103/PhysRevLett.100.126404	journal	March 2008
Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene Virgus, Yudistira; Purwanto, Wirawan; Krakauer, Henry Physical Review Letters, Vol. 113, Issue 17 https://doi.org/10.1103/PhysRevLett.113.175502	journal	October 2014
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Quantum Monte Carlo Calculations for Solids Using Special k Points Methods Rajagopal, G.; Needs, R. J.; Kenny, S. Physical Review Letters, Vol. 73, Issue 14 https://doi.org/10.1103/PhysRevLett.73.1959	journal	October 1994
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Quantum Monte Carlo Study of the Optical and Diffusive Properties of the Vacancy Defect in Diamond Hood, Randolph Q.; Kent, P. R. C.; Needs, R. J. Physical Review Letters, Vol. 91, Issue 7 https://doi.org/10.1103/PhysRevLett.91.076403	journal	August 2003
Electronic properties of doped and defective NiO: A quantum Monte Carlo study Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan Physical Review Materials, Vol. 1, Issue 7 https://doi.org/10.1103/PhysRevMaterials.1.073603	journal	December 2017
Defect energetics of cubic hafnia from quantum Monte Carlo simulations Chimata, Raghuveer; Shin, Hyeondeok; Benali, Anouar Physical Review Materials, Vol. 3, Issue 7 https://doi.org/10.1103/PhysRevMaterials.3.075005	journal	July 2019
Ti interstitial flows giving rutile TiO 2 reoxidation process enhancement in (001) surface Ichibha, Tom; Benali, Anouar; Hongo, Kenta Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/PhysRevMaterials.3.125801	journal	December 2019
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca 2 CuO 3 Foyevtsova, Kateryna; Krogel, Jaron T.; Kim, Jeongnim Physical Review X, Vol. 4, Issue 3 https://doi.org/10.1103/PhysRevX.4.031003	journal	July 2014
Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic Physical Review X, Vol. 7, Issue 3 https://doi.org/10.1103/PhysRevX.7.031059	journal	September 2017
Quantum Monte Carlo simulations of solids Foulkes, W. M. C.; Mitas, L.; Needs, R. J. Reviews of Modern Physics, Vol. 73, Issue 1 https://doi.org/10.1103/RevModPhys.73.33	journal	January 2001
Atomic and Molecular Manipulation with the Scanning Tunneling Microscope Stroscio, J. A.; Eigler, D. M. Science, Vol. 254, Issue 5036 https://doi.org/10.1126/science.254.5036.1319	journal	November 1991
Density Functional Theory in Surface Science and Heterogeneous Catalysis Nørskov, J. K.; Scheffler, M.; Toulhoat, H. MRS Bulletin, Vol. 31, Issue 9 https://doi.org/10.1557/mrs2006.175	journal	September 2006

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