Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Application of diffusion Monte Carlo to materials dominated by van der Waals interactions

Journal Article · · Journal of Chemical Theory and Computation
DOI:https://doi.org/10.1021/ct5003225· OSTI ID:1149748
 [1];  [2];  [1];  [3];  [4]
  1. Argonne National Laboratory (ANL)
  2. Sandia National Laboratory (SNL)
  3. ORNL
  4. University of Basel
+ Show Author Affiliations

Van der Waals forces are notoriously difficult to account for from first principles. We perform extensive calculation to assess the usefulness and validity of diffusion quantum Monte Carlo when applied to van der Waals forces. We present results for noble gas solids and clusters - archetypical van der Waals dominated assemblies, as well as a relevant pi-pi stacking supramolecular complex: DNA + intercalating anti-cancer drug Ellipticine.

Research Organization:
Oak Ridge National Laboratory (ORNL)
Sponsoring Organization:
SC USDOE - Office of Science (SC)
DOE Contract Number:
AC05-00OR22725
OSTI ID:
1149748
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 8 Vol. 10; ISSN 1549-9618
Country of Publication:
United States
Language:
English

References (64)

Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters journal January 2012
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems journal July 2008
Multimodal action of antitumor agents on DNA: The ellipticine series journal November 1987
Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr journal May 2007
High-level ab initio computations of structures and interaction energies of naphthalene dimers: Origin of attraction and its directionality journal January 2004
DNA recognition by intercalators and hybrid molecules journal June 1994
A universal equation of state for solids journal July 1986
Special points for Brillouin-zone integrations journal June 1976
Sequence-Dependent Configurational Entropy Change of DNA upon Intercalation journal October 2010
Van der Waals Interactions in DFT Made Easy by Wannier Functions journal February 2008
Many-Body van der Waals Interactions between Graphitic Nanostructures journal April 2010
Van der Waals Density Functional for General Geometries journal June 2004
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs journal January 2006
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers journal May 2007
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy journal September 2013
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids journal June 2010
Die Berechnung optischer und elektrostatischer Gitterpotentiale journal January 1921
Towards an exact description of electronic wavefunctions in real solids journal December 2012
A fifth-order perturbation comparison of electron correlation theories journal May 1989
Finite-size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions journal January 1996
Ab initio coupled-cluster calculations for the fcc and hcp structures of rare-gas solids journal September 2000
Norm-Conserving Pseudopotentials journal November 1979
Many-body dispersion interactions from the exchange-hole dipole moment model journal February 2013
Intercalators. 1. Nature of Stacking Interactions between Intercalators (Ethidium, Daunomycin, Ellipticine, and 4‘,6-Diaminide-2-phenylindole) and DNA Base Pairs. Ab Initio Quantum Chemical, Density Functional Theory, and Empirical Potential Study journal April 2002
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Many-body effects of dispersion interaction journal August 2006
Fixed‐node quantum Monte Carlo for molecules a) b) journal December 1982
A diffusion Monte Carlo algorithm with very small time‐step errors journal August 1993
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment journal March 2001
A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP journal June 2012
Thermodynamic consistency of vapor pressure and calorimetric data for argon, krypton, and xenon journal May 1977
Optimized trial wave functions for quantum Monte Carlo calculations journal April 1988
Tests of a ladder of density functionals for bulk solids and surfaces journal February 2004
Linear-Scaling Quantum Monte Carlo Calculations journal November 2001
Predicting Noncovalent Interactions between Aromatic Biomolecules with London-Dispersion-Corrected DFT journal December 2007
Accurate description of van der Waals complexes by density functional theory including empirical corrections journal January 2004
A density‐functional study of the intermolecular interactions of benzene journal November 1996
Towards extending the applicability of density functional theory to weakly bound systems journal November 2001
Wechselwirkung neutraler Atome und hom�opolare Bindung nach der Quantenmechanik journal June 1927
Experimental equations of state for the rare gas solids journal March 1975
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Multideterminant Wave Functions in Quantum Monte Carlo journal June 2012
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems journal February 2014
Note on an Approximation Treatment for Many-Electron Systems journal October 1934
Monte Carlo Methods in Ab Initio Quantum Chemistry book March 1994
Empirical correction to density functional theory for van der Waals interactions journal January 2002
Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory journal October 2004
Collective many-body van der Waals interactions in molecular systems journal August 2012
Long-range correlation energy calculated from coupled atomic response functions journal May 2014
Interaction of the van der Waals Type Between Three Atoms journal June 1943
Electron-gas plus damped-dispersion model for intermolecular forces. The rare-gas and hydrogen-helium, hydrogen-neon, and hydrogen-argon potentials journal September 1984
Vacuum ultraviolet laser spectroscopy. V. Rovibronic spectra of Ar 2 and constants of the ground and excited states journal October 1988
Finite-Size Error in Many-Body Simulations with Long-Range Interactions journal August 2006
State-of-the-art correlated ab initio potential energy curves for heavy rare gas dimers: Ar2, Kr2, and Xe2 journal July 2003
Nonlocal pseudopotentials and diffusion Monte Carlo journal September 1991
Accurate and Efficient Method for Many-Body van der Waals Interactions journal June 2012
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Quantum Monte Carlo applied to solids journal December 2013
Inhomogeneous Electron Gas journal November 1964
Drude‐Model Calculation of Dispersion Forces. I. General Theory journal December 1957
�ber das Verh�ltnis der van der Waalsschen Kr�fte zu den hom�opolaren Bindungskr�ften journal July 1930
Density-functional method for very large systems with LCAO basis sets journal January 1997
Quantum Monte Carlo simulations of solids journal January 2001

Cited By (28)

Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory journal July 2019
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo journal May 2015
Materials perspective on Casimir and van der Waals interactions journal November 2016
Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine journal November 2014
Toward Accurate Adsorption Energetics on Clay Surfaces journal November 2016
A Materials Perspective on Casimir and van der Waals Interactions text January 2015
Evidence for stable square ice from quantum Monte Carlo journal December 2016
Competing collinear magnetic structures in superconducting FeSe by first principles quantum Monte Carlo calculations text January 2016
Diffusion Monte Carlo study of O 2 adsorption on single layer graphene journal August 2019
Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene journal June 2018
An efficient hybrid orbital representation for quantum Monte Carlo calculations text January 2018
An efficient hybrid orbital representation for quantum Monte Carlo calculations journal August 2018
Electronic properties of doped and defective NiO: A quantum Monte Carlo study journal December 2017
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step journal June 2016
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy journal July 2017
Competing collinear magnetic structures in superconducting FeSe by first-principles quantum Monte Carlo calculations journal July 2016
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo journal May 2016
Understanding non-covalent interactions in larger molecular complexes from first principles journal January 2019
Nanoscale π–π stacked molecules are bound by collective charge fluctuations journal February 2017
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo text January 2016
Excitation Variance Matching with Limited Configuration Interaction Expansions in Variational Monte Carlo text January 2017
Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo journal October 2017
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids text January 2018
Phase stability of TiO 2 polymorphs from diffusion Quantum Monte Carlo journal November 2016
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo text January 2015
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy text January 2017
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti 4 O 7 Magnéli phase journal January 2016
QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids journal April 2018

Similar Records

Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
Journal Article · Thu Jun 12 00:00:00 EDT 2014 · Journal of Chemical Theory and Computation · OSTI ID:1141498
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
Journal Article · Tue Aug 12 00:00:00 EDT 2014 · Journal of Chemical Theory and Computation · OSTI ID:1392403
Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods
Journal Article · Sun Nov 02 23:00:00 EST 2014 · Journal of Chemical Theory and Computation · OSTI ID:1185355

Related Subjects