2016
- P. Rai, K. Sargsyan, H. Najm, M. R. Hermes, and S. Hirata [a SciDAC QUEST collaboration],
(submitted for publication, 2016),
“Low-rank canonical-tensor decomposition of potential energy surfaces: Application to grid-based diagrammatic vibrational Green's function theory.”
- S. Hirata, K. Gilliard, X. He, M. Keçeli, J. Li, M. A. Salim, O. Sode, and K. Yagi,
(submitted for publication, 2016),
“Ab initio ice, dry ice, and liquid water.”
- B. Busemeyer, M. Dagrada, S. Sorella, M. Casula, and L. K. Wagner,
(submitted for publication, 2016),
“Competing collinear magnetic structures in superconducting FeSe by first principles quantum Monte Carlo calculations.”
- X. Yu, D. Pekker and B. K. Clark,
(submitted for publication, 2016),
“Finding matrix product state representations of highly-excited eigenstates of many-body localized Hamiltonians.”
- B. Sandhoefer and G. K.-L. Chan,
(submitted for publication, 2016),
“Density matrix embedding theory for interacting electron-phonon systems.”
- J. McClain, J. Lischner, T. Watson, D. A. Matthews, E. Ronca, S. G. Louie, T. C. Berkelbach, and G. K.-L. Chan,
(submitted for publication, 2016),
“Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the GW and related approximations.”
- L. K. Wagner and D. M. Ceperley,
(submitted for publication, 2016),
“Discovering correlated fermions using quantum Monte Carlo.”
- D. Pekker and B. K. Clark,
(submitted for publication, 2015),
“Encoding the structure of many-body localization with matrix product operators.”
- B. K. Clark and H. J. Changlani,
(submitted for publication, 2014),
“Stochastically projecting tensor networks.”
- C. M. Johnson, A. E. Doran, J. Zhang, E. F. Valeev, and S. Hirata,
J. Chem. Phys. (in press, 2016),
“Monte Carlo explicitly correlated second-order many-body perturbation theory.”
- K. Kumar, H. Changlani, B. K. Clark, and E. Fradkin,
Phys. Rev. B 94, 134410 (2016),
“Numerical evidence for a chiral spin liquid in the XXZ antiferromagnetic Heisenberg model on the kagome lattice at m=2/3 magnetization.”
- H. J. Changlani, N. M. Tubman, and T. L. Hughes,
Sci. Rep. 6, 31897 (2016),
“Charge density waves in disordered media circumventing the Imry-Ma argument.”
- S. Hirata, T. Shiozaki, C. M. Johnson, and J. D. Talman,
Mol. Phys. (published online, 2016) [Sanibel Symposium Issue],
“Numerical solution of the Sinanoglu equation using a multicenter radial-angular grid.”
- A. Holmes, H. J. Changlani, and C. J. Umrigar,
J. Chem. Theory Comput. 12, 1561 (2016),
“Efficient heat-bath sampling in Fock space.”
- A. Y. Sokolov and G. K.-L. Chan,
J. Chem. Phys. 144, 064102 (2016),
“A time-dependent formulation of multi-reference perturbation theory.”
- B.-X. Zheng and G. K.-L. Chan,
Phys. Rev. B 93, 035126 (2016),
“Ground-state phase diagram of the sqaure lattice Hubbard model from density matrix embedding theory.”
- H. Shapourian and B. K. Clark,
Phys. Rev. B 93, 035125 (2016),
“Variational identification of a fractional Chern insulator in an extended Bose-Hubbard model.”
- B. C. Clay III, M. Holzmann, D. M. Ceperley, and M. A. Morales,
Phys. Rev. B 93, 035121 (2016),
“Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces.”
2015
- J. Yu, L. K. Wagner, and E. Ertekin,
J. Chem. Phys. 143, 224707 (2015),
“Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide.”
- L. K. Wagner
Phys. Rev. B (Rapid Communications) 92, 161116(R) (2015),
“Ground state of doped cuprates from first-principles quantum Monte Carlo calculations.”
- J. Sun, B. K. Clark, S. Torquato, and R. Car
Nat. Commun. 6, 8156 (2015),
“The phase diagram of high-pressure superionic ice.”
- X. Chen, X. Yu, B. K. Clark, and E. Fradkin
Phys. Rev. B 92, 214204 (2015),
“Many-body localization transition in Rokhsar-Kivelson-type wave functions.”
- J. P. F. LeBlanc, A. E. Antipov, F. Becca, I. W. Bulik, G. K.-L. Chan, C.-M. Chung, Y. Deng, M. Ferrero, T. M. Henderson, C. A. Jiménez-Hoyos, E. Kozik, X.-W. Liu, A. J. Millis, N. V. Prokof'ev, M. Qin, G. E. Scuseria, H. Shi, B. V. Svistunov, L. F. Tocchio, I. S. Tupitsyn, S. R. White, S. Zhang, B.-X. Zheng, Z. Zhu, and E. Gull,
Phys. Rev. X 5, 041041 (2015),
“Solutions of the two dimensional Hubbard model: Benchmarks and results from a wide range of numerical algorithms”
- Y. Yang, I. Kylänpää, N. M. Tubman, J. T. Krogel, S. Hammes-Schiffer, and D. M. Ceperley,
J. Chem. Phys. 143, 124308 (2015),
“How large are nonadiabatic effects in atomic and diatomic systems?”
- H. Shi, S. Chiesa, and S. Zhang,
Phys. Rev. A 92, 033603 (2015),
“Ground-state properties of strongly interacting Fermi gases in two dimensions.”
- T. Watson, Jr. and G. K.-L. Chan,
J. Chem. Theory Comput. (published online in 2015),
“Correct quantum chemistry in a minimal basis from effective Hamiltonians.”
- P. Rosenberg, S. Chiesa, and S. Zhang,
J. Phys.: Condens. Matter 27, 225601 (2015),
“FFLO order in ultra-cold atoms in three-dimensional optical lattices.”
- F. Ma, W. Purwanto, S. Zhang, and H. Krakauer
Phys. Rev. Lett. 114, 226401 (2015),
“Quantum Monte Carlo calculations in solids with downfolded Hamiltonians.”
- G. H. Booth and G. K.-L. Chan,
Phys. Rev. B. 91, 155107 (2015),
“Spectral functions of strongly correlated extended systems via an exact quantum embedding.”
- T. Yamada and S. Hirata,
J. Chem. Phys. 143, 114112 (2015),
“Singlet and triplet instability theorems.”
- M. R. Hermes and S. Hirata,
J. Chem. Phys. 143, 102818 (2015) [Special Topic Issue on “Advanced
Electronic Structure Methods for Solids and Surfaces”],
“Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree-Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves.”
- O. M. Sule, H. J. Changlani, I. Maruyama, and S. Ryu (equal contribution from first two authors),
Phys. Rev. B 92, 075128 (2015),
“Determination of Tomonaga-Luttinger parameters for two-component liquid.”
- H.J. Changlani, H. Zheng, and L. K. Wagner,
J. Chem. Phys. 143, 102814 (2015) [Special Topic Issue on “Advanced
Electronic Structure Methods for Solids and Surfaces”],
“Density matrix based determination of low energy model Hamiltonians from ab initio wavefunctions.”
- S. Ghosh, H.J. Changlani, and C. L. Henley,
Phys. Rev. B 92, 064401 (2015) [PRB Editor's Suggestion],
“Schwinger Boson mean field perspective on emergent spins in diluted Heisenberg antiferromagnets.”
- Y. Zhuang, H. J. Changlani, N. M. Tubman, and T. L. Hughes,
Phys. Rev. B 92, 035154 (2015),
“Phase diagram of the Z3 parafermionic chain with chiral interactions: An entanglement analysis.”
- S. Hirata, M. R. Hermes, J. Simons, and J. V. Ortiz,
J. Chem. Theory Comput. 11, 1595-1606 (2015),
“General-order many-body Green's function method.”
- H. J. Changlani and A. M. Läuchli,
Phys. Rev. B (Rapid Communications) 91, 100407(R) (2015),
“Trimerized ground state of the spin-1 Heisenberg antiferromagnet on the kagome lattice.”
2014
- S. Y. Willow, K. S. Kim, and S. Hirata,
Phys. Rev. B (Rapid Communications) 90, 201110(R) (2014),
“Brueckner-Goldstone quantum Monte Carlo for correlation energies and quasiparticle energy bands of one-dimensional solids.”
- C. L. Henley and H. J. Changlani,
J. Stat. Mech. 2014(11), 11002 (2014),
“Density-matrix based numerical methods for discovering order and correlations in interacting systems.”
- A. Mollabashi, M. Nozaki, S. Ryu, and T. Takayanagi,
J. High Energy Phys. 2014(3), 98 (2014),
“Holographic geometry of cMERA for quantum quenches and finite temperature.”
- L. K. Wagner and P. Abbamonte,
Phys. Rev. B 90, 125129 (2014),
“The effect of electron correlation on the electronic structure and spin-lattice coupling of
the high-Tc cuprates: quantum Monte Carlo calculations.”
- J. Yang, W. Hu, D. Usvyat, D. Matthews, M. Schuetz, and G. K.-L. Chan,
Science 345(6197) 640 (2014),
“Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy.”
- S. Hirata, K. Gilliard, X. He, J. Li, and O. Sode,
Acc. Chem. Res. 47, 2721 (2014),
“Ab initio molecular crystal structures, spectra, and phase diagrams.” (Account)
- R. C. Clay, J. B. McMinis, J. M. McMahon, C. Pierleoni, D. M. Ceperley, and M. A. Morales,
Phys. Rev. B 89, 184106 (2014),
“Benchmark of exchange-correlation functionals for high pressure hydrogen using quantum Monte Carlo.”
- Q. Chen, G. H. Booth, S. Sharma, G. Knizia, and G. K.-L. Chan,
Phys. Rev. B 89, 165134 (2014),
“Intermediate phases of the Hubbard honeycomb model.”
- H. Shi, C. A. Jiménez-Hoyos, R. Rodriguez-Guzmán, G. E. Scuseria, and S. Zhang,
Phys. Rev. B 89, 125129 (2014),
“Symmetry-projected Wave Functions in Quantum Monte Carlo Calculations.”
- H. Nguyen, H. Shi, J. Xu, and S. Zhang,
Comput. Phys. Commun. 185, 3344 (2014),
“CPMC-Lab: A Matlab package for constrained path Monte Carlo calculations.”
- Z. Kou and S. Hirata,
Theor. Chem. Acc. 133, 1487 (2014),
“Finite-temperature full configuration interaction.”
- M. A. Morales, R. Clay, C. Pierleoni, and D. M. Ceperley,
Entropy 2014, 16(1), 287-321,
“First principles methods: A perspective from quantum Monte Carlo.”
- S. Hirata, X. He, M. R. Hermes, and S. Y. Willow,
J. Phys. Chem. A 118, 655-672 (2014),
“Second-order many-body perturbation theory: An eternal frontier.” (Feature Article)
- X. He, S. Ryu, and S. Hirata,
J. Chem. Phys. 140, 024702 (2014),
“Finite-temperature second-order many-body perturbation and Hartree-Fock theories for one-dimensional solids: An application to Peierls and charge-density-wave transitions in conjugated polymers.”
- S. Y. Willow and S. Hirata,
J. Chem. Phys. 140, 024111 (2014),
“Stochastic, real-space, imaginary-time evaluation of third-order Feynman-Goldstone diagrams.”
- L. K. Wagner,
Int. J. Quantum Chem. 114, 94 (2014),
“Quantum Monte Carlo for ab initio calculations of energy-relevant materials.” (Perspective)
2013
- S. Zhang,
A chapter in Emergent Phenomena in Correlated Matter Modeling and Simulation Vol. 3, edited by E. Pavarini, E. Koch, and U. Schollwock, Julich, 2013,
“Auxiliary-Field Quantum Monte Carlo for Correlated Electron Systems.”
- T. Yamada, R. Brewster, and S. Hirata,
J. Chem. Phys. 139, 184107 (2013),
“Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals.”
- S. Chiesa and S. Zhang,
Phys. Rev. A 88, 043624 (2013),
“Phases of attractive spin-imbalanced fermions in square lattices.”
- J. Li, O. Sode, G. A. Voth, and S. Hirata,
Nat. Commun. 4, 2647 (2013),
“A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures.”
- F. Ma, S. Zhang, and H Krakauer,
New J. Phys. 15, 093017 (2013),
“Excited state calculations in solids by auxiliary-field quantum Monte Carlo.”
- J. Xu, S. Chiesa, E. J. Walter, and S. Zhang,
J. Phys.: Condens. Matter 25, 415602 (2013),
“Magnetic order in the repulsive Fermi-Hubbard model in three-dimensions and the crossover to two-dimensions.”
- H. Shi and S. Zhang,
Phys. Rev. B 88, 125132 (2013),
“Symmetry in auxiliary-field quantum Monte Carlo calculations.”
- S. Y. Willow, M. R. Hermes, K. S. Kim, and S. Hirata,
J. Chem. Theo. Comput. 9 4396-4402 (2013),
“Convergence acceleration of parallel Monte Carlo second-order many-body perturbation calculations using redundant walkers.”
- S. Hirata and X. He,
J. Chem. Phys. 138, 204112 (2013),
“On the Kohn-Luttinger conundrum.”
- S. Y. Willow, K, S. Kim, and S. Hirata,
J. Chem. Phys. 138, 164111 (2013),
“Stochastic evaluation of second-order Dyson self-energies.”
2012
- G. H. Booth and G. K.-L. Chan,
J. Chem. Phys. 137 191102 (2012),
“Communication: Excited states, dynamic correlation functions and spectral properties from
full configuration interaction Monte Carlo.”
- M. Nozaki, S. Ryu, and T. Takayanagi,
J. High Enegy Phys. 10 193 (2012),
“Holographic geometry of entanglement renormalization in quantum field theories.”