Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo

Booth, George H.; Chan, Garnet Kin-Lic

doi:10.1063/1.4766327

Title: Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo

Journal Article · Wed Nov 21 00:00:00 EST 2012 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4766327· OSTI ID:1074841

Booth, George H. ^[1]; Chan, Garnet Kin-Lic ^[1]

Department of Chemistry, Frick Laboratory, Princeton University, Princeton, New Jersey 08544, USA

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Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-07ER46432

OSTI ID:: 1074841

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 137 Journal Issue: 19; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 48 works

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References (25)

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
An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo Booth, George H.; Cleland, Deidre; Alavi, Ali The Journal of Chemical Physics, Vol. 137, Issue 16 https://doi.org/10.1063/1.4762445	journal	October 2012
Evaluation of microcanonical rate constants for bimolecular reactions by path integral techniques Thirumalai, D.; Garrett, B. C.; Berne, B. J. The Journal of Chemical Physics, Vol. 83, Issue 6 https://doi.org/10.1063/1.449200	journal	September 1985
Quantum Monte Carlo simulations and maximum entropy: Dynamics from imaginary-time data Gubernatis, J. E.; Jarrell, Mark; Silver, R. N. Physical Review B, Vol. 44, Issue 12 https://doi.org/10.1103/PhysRevB.44.6011	journal	September 1991
A new method for determining excited states of quantum systems Grosso, G.; Martinelli, L.; Pastori Parravicini, G. Il Nuovo Cimento D, Vol. 15, Issue 2-3 https://doi.org/10.1007/BF02456910	journal	February 1993
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
Released-phase quantum Monte Carlo method Jones, Matthew D.; Ortiz, Gerardo; Ceperley, David M. Physical Review E, Vol. 55, Issue 5 https://doi.org/10.1103/PhysRevE.55.6202	journal	May 1997
Continuous-time Monte Carlo methods for quantum impurity models Gull, Emanuel; Millis, Andrew J.; Lichtenstein, Alexander I. Reviews of Modern Physics, Vol. 83, Issue 2 https://doi.org/10.1103/RevModPhys.83.349	journal	May 2011
The calculation of excited state properties with quantum Monte Carlo Ceperley, D. M.; Bernu, B. The Journal of Chemical Physics, Vol. 89, Issue 10 https://doi.org/10.1063/1.455398	journal	November 1988
Dynamical Properties of Quantum Many-Body Systems at Zero Temperature Gagliano, E. R.; Balseiro, C. A. Physical Review Letters, Vol. 59, Issue 26 https://doi.org/10.1103/PhysRevLett.59.2999	journal	December 1987
Excited states of methylene from quantum Monte Carlo Zimmerman, Paul M.; Toulouse, Julien; Zhang, Zhiyong The Journal of Chemical Physics, Vol. 131, Issue 12 https://doi.org/10.1063/1.3220671	journal	September 2009
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo Cleland, Deidre; Booth, George H.; Alavi, Ali The Journal of Chemical Physics, Vol. 132, Issue 4 https://doi.org/10.1063/1.3302277	journal	January 2010
Analytical continuation of imaginary axis data using maximum entropy Gunnarsson, O.; Haverkort, M. W.; Sangiovanni, G. Physical Review B, Vol. 81, Issue 15 https://doi.org/10.1103/PhysRevB.81.155107	journal	April 2010
Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods Booth, George H.; Cleland, Deidre; Thom, Alex J. W. The Journal of Chemical Physics, Vol. 135, Issue 8 https://doi.org/10.1063/1.3624383	journal	August 2011
Kondo Metal and Ferrimagnetic Insulator on the Triangular Kagome Lattice Chen, Yao-Hua; Tao, Hong-Shuai; Yao, Dao-Xin Physical Review Letters, Vol. 108, Issue 24 https://doi.org/10.1103/PhysRevLett.108.246402	journal	June 2012
The sign problem and population dynamics in the full configuration interaction quantum Monte Carlo method Spencer, J. S.; Blunt, N. S.; Foulkes, W. M. C. The Journal of Chemical Physics, Vol. 136, Issue 5 https://doi.org/10.1063/1.3681396	journal	February 2012
Quantum Monte Carlo approach to electronically excited molecules Grimes, R. M.; Hammond, B. L.; Reynolds, P. J. The Journal of Chemical Physics, Vol. 85, Issue 8 https://doi.org/10.1063/1.451754	journal	October 1986
Determination of Thermodynamic Green's Functions Baym, Gordon; Mermin, N. David Journal of Mathematical Physics, Vol. 2, Issue 2 https://doi.org/10.1063/1.1703704	journal	March 1961
Dynamic correlation functions in quantum systems: A Monte Carlo algorithm Hirsch, J. E.; Schrieffer, J. R. Physical Review B, Vol. 28, Issue 9 https://doi.org/10.1103/PhysRevB.28.5353	journal	November 1983
Projector Monte Carlo method based on Slater determinants: Test application to singlet excited states of H2O and LiF Ohtsuka, Yuhki; Nagase, Shigeru Chemical Physics Letters, Vol. 485, Issue 4-6 https://doi.org/10.1016/j.cplett.2009.12.047	journal	January 2010
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices Davidson, Ernest R. Journal of Computational Physics, Vol. 17, Issue 1 https://doi.org/10.1016/0021-9991(75)90065-0	journal	January 1975
On the calculation of time correlation functions in quantum systems: Path integral techniques^a) Thirumalai, Devarajan; Berne, Bruce J. The Journal of Chemical Physics, Vol. 79, Issue 10 https://doi.org/10.1063/1.445597	journal	November 1983
Extraction, through filter‐diagonalization, of general quantum eigenvalues or classical normal mode frequencies from a small number of residues or a short‐time segment of a signal. I. Theory and application to a quantum‐dynamics model Wall, Michael R.; Neuhauser, Daniel The Journal of Chemical Physics, Vol. 102, Issue 20 https://doi.org/10.1063/1.468999	journal	May 1995
Partial node configuration-interaction Monte Carlo as applied to the Fermi polaron Kolodrubetz, M.; Clark, B. K. Physical Review B, Vol. 86, Issue 7 https://doi.org/10.1103/PhysRevB.86.075109	journal	August 2012
Methods for simulating time correlation functions in quantum systems Thirumalai, D.; Berne, B. J. Computer Physics Communications, Vol. 63, Issue 1-3 https://doi.org/10.1016/0010-4655(91)90266-N	journal	February 1991

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