Fixed-node diffusion Monte Carlo method for lithium systems
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1201025
- Grant/Contract Number:
- SN20084; SC0012314
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 92 Journal Issue: 4; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Rasch, K. M., and Mitas, L. Fixed-node diffusion Monte Carlo method for lithium systems. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.045122.
Rasch, K. M., & Mitas, L. Fixed-node diffusion Monte Carlo method for lithium systems. United States. https://doi.org/10.1103/PhysRevB.92.045122
Rasch, K. M., and Mitas, L. Fri .
"Fixed-node diffusion Monte Carlo method for lithium systems". United States. https://doi.org/10.1103/PhysRevB.92.045122.
@article{osti_1201025,
title = {Fixed-node diffusion Monte Carlo method for lithium systems},
author = {Rasch, K. M. and Mitas, L.},
abstractNote = {},
doi = {10.1103/PhysRevB.92.045122},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 4,
volume = 92,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2015},
month = {Fri Jul 24 00:00:00 EDT 2015}
}
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https://doi.org/10.1103/PhysRevB.92.045122
https://doi.org/10.1103/PhysRevB.92.045122
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Cited by: 14 works
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Works referenced in this record:
Pfaffian Pairing Wave Functions in Electronic-Structure Quantum Monte Carlo Simulations
journal, April 2006
- Bajdich, M.; Mitas, L.; Drobný, G.
- Physical Review Letters, Vol. 96, Issue 13
Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure
journal, October 2008
- Kolorenč, Jindřich; Mitas, Lubos
- Physical Review Letters, Vol. 101, Issue 18
Communication: Fixed-node errors in quantum Monte Carlo: Interplay of electron density and node nonlinearities
journal, January 2014
- Rasch, Kevin M.; Hu, Shuming; Mitas, Lubos
- The Journal of Chemical Physics, Vol. 140, Issue 4
Quantum Monte Carlo calculation of Compton profiles of solid lithium
journal, March 1999
- Filippi, Claudia; Ceperley, David M.
- Physical Review B, Vol. 59, Issue 12
Borromean binding in with Yukawa potential: A nonadiabatic quantum Monte Carlo study
journal, April 2004
- Bertini, Luca; Mella, Massimo; Bressanini, Dario
- Physical Review A, Vol. 69, Issue 4
Ab initio CI study of the electronic structure and geometry of neutral and cationic hydrogenated lithium clusters. Predictions and interpretation of measured properties
journal, May 1993
- Bonac̆ić-Koutecký, V.; Gaus, J.; Guest, M. F.
- Chemical Physics Letters, Vol. 206, Issue 5-6
Effects of backflow correlation in the three-dimensional electron gas: Quantum Monte Carlo study
journal, September 1998
- Kwon, Yongkyung; Ceperley, D. M.; Martin, Richard M.
- Physical Review B, Vol. 58, Issue 11
The structure of lithium-magnesium solid solutions—I
journal, July 1956
- Herbstein, F. H.; Averbach, B. L.
- Acta Metallurgica, Vol. 4, Issue 4
An investigation of nodal structures and the construction of trial wave functions
journal, November 2005
- Bressanini, Dario; Morosi, Gabriele; Tarasco, Silvia
- The Journal of Chemical Physics, Vol. 123, Issue 20
Quantum chemistry by random walk. H 2 P , H + 3 D 3 h 1 A ′ 1 , H 2 3 Σ + u , H 4 1 Σ + g , Be 1 S
journal, November 1976
- Anderson, James B.
- The Journal of Chemical Physics, Vol. 65, Issue 10
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
What Do We Know About Wave Function Nodes?
book, February 2002
- Bressanini, Dario; Ceperley, David M.; Reynolds, Peter J.
- Recent Advances in Quantum Monte Carlo Methods — Part II
Superconducting Phase Diagram of Li Metal in Nearly Hydrostatic Pressures up to 67 GPa
journal, October 2003
- Deemyad, Shanti; Schilling, James S.
- Physical Review Letters, Vol. 91, Issue 16
Contracted Gaussian‐type basis functions revisited
journal, June 1996
- Tatewaki, Hiroshi; Koga, Toshikatsu
- The Journal of Chemical Physics, Vol. 104, Issue 21
Evaluation of Vapor‐Pressure Data for Mercury, Lithium, Sodium, and Potassium
journal, April 1963
- Hicks, W. T.
- The Journal of Chemical Physics, Vol. 38, Issue 8
Experimental equations of state for cesium and lithium metals to 20 kbar and the high-pressure behavior of the alkali metals
journal, January 1985
- Anderson, M. S.; Swenson, C. A.
- Physical Review B, Vol. 31, Issue 2
Electron affinity of Li: A state-selective measurement
journal, June 1996
- Haeffler, Gunnar; Hanstorp, Dag; Kiyan, Igor
- Physical Review A, Vol. 53, Issue 6
Density functional study of structure and bonding in lithium clusters Lin and their oxides LinO
journal, March 1997
- Jones, R. O.; Lichtenstein, A. I.; Hutter, J.
- The Journal of Chemical Physics, Vol. 106, Issue 11
Fixed‐node quantum Monte Carlo for molecules a) b)
journal, December 1982
- Reynolds, Peter J.; Ceperley, David M.; Alder, Berni J.
- The Journal of Chemical Physics, Vol. 77, Issue 11
Convergence studies of MCHF calculations for Be and Li -
journal, March 1993
- Fischer, C. Froese
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 26, Issue 5
QWalk: A quantum Monte Carlo program for electronic structure
journal, May 2009
- Wagner, Lucas K.; Bajdich, Michal; Mitas, Lubos
- Journal of Computational Physics, Vol. 228, Issue 9
Ground-state properties of metallic lithium
journal, March 1989
- Sugiyama, G.; Zerah, G.; Alder, B. J.
- Physica A: Statistical Mechanics and its Applications, Vol. 156, Issue 1
Pairing in dense lithium
journal, July 1999
- Neaton, J. B.; Ashcroft, N. W.
- Nature, Vol. 400, Issue 6740
Electron Correlation in Three-Electron Atoms and Ions
journal, May 1971
- White, Ronald J.; Stillinger, Frank H.
- Physical Review A, Vol. 3, Issue 5
A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas
journal, November 1953
- Bohm, David; Pines, David
- Physical Review, Vol. 92, Issue 3
Pseudopotential variational quantum Monte Carlo approach to bcc lithium
journal, September 1996
- Yao, G.; Xu, J. G.; Wang, X. W.
- Physical Review B, Vol. 54, Issue 12
Energies and oscillator strengths for lithiumlike ions
journal, March 1998
- Yan, Zong-Chao; Tambasco, M.; Drake, G. W. F.
- Physical Review A, Vol. 57, Issue 3
Multiconfiguration wave functions for quantum Monte Carlo calculations of first‐row diatomic molecules
journal, July 1996
- Filippi, Claudia; Umrigar, C. J.
- The Journal of Chemical Physics, Vol. 105, Issue 1
First-principles studies of the thermodynamic properties of bulk Li
journal, March 1997
- Staikov, P.; Kara, A.; Rahman, T. S.
- Journal of Physics: Condensed Matter, Vol. 9, Issue 10
Experimental investigation of a stable lithium cluster. The thermochemical study of the molecule Li4
journal, April 1983
- Wu, C. H.
- The Journal of Physical Chemistry, Vol. 87, Issue 9
Benchmark quantum Monte Carlo calculations of the ground-state kinetic, interaction and total energy of the three-dimensional electron gas
journal, January 2010
- Gurtubay, I. G.; Gaudoin, R.; Pitarke, J. M.
- Journal of Physics: Condensed Matter, Vol. 22, Issue 6
A new look at correlation energy in atomic and molecular systems. II. The application of the Green’s function Monte Carlo method to LiH
journal, July 1982
- Moskowitz, Jules W.; Schmidt, K. E.; Lee, Michael A.
- The Journal of Chemical Physics, Vol. 77, Issue 1
Accurate static and dynamic polarizabilities of
journal, September 1989
- Ågren, Hans; Olsen, Jeppe; Jensen, Hans Jo/rgen Aa.
- Physical Review A, Vol. 40, Issue 5
Ab initio calculations of bulk moduli and comparison with experiment
journal, August 2002
- Gaudoin, R.; Foulkes, W. M. C.
- Physical Review B, Vol. 66, Issue 5
Exploring the Electronic Structure of Elemental Lithium: From Small Molecules to Nanoclusters, Bulk Metal, and Surfaces
journal, August 2000
- Rousseau, Roger; Marx, Dominik
- Chemistry - A European Journal, Vol. 6, Issue 16
On the triplet ground state of tetrahedral X 4 clusters (X = Li, Na, K, Cu)
journal, March 2012
- Verdicchio, Marco; Evangelisti, Stefano; Leininger, Thierry
- The Journal of Chemical Physics, Vol. 136, Issue 9
Impact of electron density on the fixed-node errors in Quantum Monte Carlo of atomic systems
journal, March 2012
- Rasch, K. M.; Mitas, L.
- Chemical Physics Letters, Vol. 528
Exact Monte Carlo calculation for few-electron systems
journal, November 1991
- Zhang, Shiwei; Kalos, M. H.
- Physical Review Letters, Vol. 67, Issue 22
The compression of the alkali metals to 45 kbar
journal, January 1971
- Vaidya, S. N.; Getting, I. C.; Kennedy, G. C.
- Journal of Physics and Chemistry of Solids, Vol. 32, Issue 11
Dissociation pathways and binding energies of lithium clusters from evaporation experiments
journal, October 1994
- Bréchignac, C.; Busch, H.; Cahuzac, Ph.
- The Journal of Chemical Physics, Vol. 101, Issue 8
A configuration interaction study of small lithium clusters
journal, February 1985
- Ray, A. K.; Fry, J. L.
- Journal of Physics B: Atomic and Molecular Physics, Vol. 18, Issue 3
Dense Low-Coordination Phases of Lithium
journal, April 2009
- Pickard, Chris J.; Needs, R. J.
- Physical Review Letters, Vol. 102, Issue 14
Resonating-valence-bond ground state of lithium nanoclusters
journal, January 2009
- Nissenbaum, D.; Spanu, L.; Attaccalite, C.
- Physical Review B, Vol. 79, Issue 3
New high-pressure phases of lithium
journal, November 2000
- Hanfland, M.; Syassen, K.; Christensen, N. E.
- Nature, Vol. 408, Issue 6809
Physics of small metal clusters: Topology, magnetism, and electronic structure
journal, August 1985
- Rao, B. K.; Jena, P.
- Physical Review B, Vol. 32, Issue 4
Applications of quantum Monte Carlo methods in condensed systems
journal, January 2011
- Kolorenč, Jindřich; Mitas, Lubos
- Reports on Progress in Physics, Vol. 74, Issue 2
A Handbook of Lattice Spacings and Structures of Metals and Alloys
journal, September 1958
- Pearson, W. B.; Vineyard, George H.
- Physics Today, Vol. 11, Issue 9
Density dependence of fixed-node errors in diffusion quantum Monte Carlo: Triplet pair correlations
journal, January 2014
- Kulahlioglu, Adem H.; Rasch, Kevin; Hu, Shuming
- Chemical Physics Letters, Vol. 591
A Topological Study of the Ferromagnetic “No-Pair Bonding” in Maximum-Spin Lithium clusters: n+1Li n (n=2–6)
journal, February 2006
- Alikhani, M. E.; Shaik, S.
- Theoretical Chemistry Accounts, Vol. 116, Issue 4-5
Energy and Variance Optimization of Many-Body Wave Functions
journal, April 2005
- Umrigar, C. J.; Filippi, Claudia
- Physical Review Letters, Vol. 94, Issue 15
Progress on high precision calculations for the ground state of atomic lithium
journal, July 1997
- King, F.
- Journal of Molecular Structure: THEOCHEM, Vol. 400, Issue 1-2
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
journal, June 2001
- Lin, C.; Zong, F. H.; Ceperley, D. M.
- Physical Review E, Vol. 64, Issue 1
Binding energies of small lithium clusters (Lin) and hydrogenated lithium clusters (LinH)
journal, March 2004
- Wheeler, Steven E.; Sattelmeyer, Kurt W.; Schleyer, Paul v. R.
- The Journal of Chemical Physics, Vol. 120, Issue 10
Ab initio calculations on small lithium clusters
journal, July 1997
- Rousseau, R.; Marx, D.
- Physical Review A, Vol. 56, Issue 1
Crystallographic Data 186. Lithium
journal, December 1959
- Nadler, M. R/.; Kempier, C. P.
- Analytical Chemistry, Vol. 31, Issue 12
Variational quantum Monte Carlo ground state of lithium on a Slater orbital basis
journal, June 1995
- Eckstein, H.; Schattke, W.
- Physica A: Statistical Mechanics and its Applications, Vol. 216, Issue 1-2
Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
journal, September 2010
- Kolorenč, Jindřich; Hu, Shuming; Mitas, Lubos
- Physical Review B, Vol. 82, Issue 11