19952019
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Research Output 1995 2019

2019

Converging finite-temperature many-body perturbation theory in the grand canonical ensemble that conserves the average number of electrons

Hirata, S. & Jha, P. K., 2019, Annual Reports in Computational Chemistry. Dixon, D. A. (ed.). Elsevier Ltd, p. 17-37 21 p. (Annual Reports in Computational Chemistry; vol. 15).

Research output: Chapter in Book/Report/Conference proceedingChapter

Canonical Ensemble
Conserve
Finite Temperature
Perturbation Theory
Chemical potential
Binding energy
Green's function
Green's functions
Program processors
Electrons

Numerical evidence invalidating finite-temperature many-body perturbation theory

Jha, P. K. & Hirata, S., 2019, Annual Reports in Computational Chemistry. Dixon, D. A. (ed.). Elsevier Ltd, p. 3-15 13 p. (Annual Reports in Computational Chemistry; vol. 15).

Research output: Chapter in Book/Report/Conference proceedingChapter

Chemical potential
Chemical Potential
Finite Temperature
Perturbation Theory
Benchmark

Sparse low rank approximation of potential energy surfaces with applications in estimation of anharmonic zero point energies and frequencies

Rai, P., Sargsyan, K., Najm, H. & Hirata, S., Aug 15 2019, In : Journal of Mathematical Chemistry. 57, 7, p. 1732-1754 23 p.

Research output: Contribution to journalArticle

Sparse Approximation
Low-rank Approximation
Potential Energy Surface
Potential energy surfaces
Zero Point
2018

Monte Carlo explicitly correlated many-body Green's function theory

Johnson, C. M., Doran, A. E., Ten-No, S. L. & Hirata, S., Nov 7 2018, In : Journal of Chemical Physics. 149, 17, 174112.

Research output: Contribution to journalArticle

Ionization potential
Green's function
Green's functions
Importance sampling
Program processors

RAQET: Large-scale two-component relativistic quantum chemistry program package

Hayami, M., Seino, J., Nakajima, Y., Nakano, M., Ikabata, Y., Yoshikawa, T., Oyama, T., Hiraga, K., Hirata, S. & Nakai, H., Oct 15 2018, In : Journal of Computational Chemistry. 39, 27, p. 2333-2344 12 p.

Research output: Contribution to journalArticle

Quantum electronics
Quantum Chemistry
Quantum chemistry
Electronics
Hamiltonians

Similarity-transformed equation-of-motion vibrational coupled-cluster theory

Faucheaux, J. A., Nooijen, M. & Hirata, S., Feb 7 2018, In : Journal of Chemical Physics. 148, 5, 054104.

Research output: Contribution to journalArticle

Hamiltonians
Equations of motion
equations of motion
operators
Vibrational spectra
2017

Ab Initio Ice, Dry Ice, and Liquid Water

Hirata, S., Gilliard, K., He, X., Keçeli, M., Li, J., Salim, M. A., Sode, O. & Yagi, K., Jun 21 2017, Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. Wiley, p. 245-296 52 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Dry Ice
Ice
Wave functions
Water
Liquids

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions

Nakano, M., Yoshikawa, T., Hirata, S., Seino, J. & Nakai, H., Nov 5 2017, In : Journal of Computational Chemistry. 38, 29, p. 2520-2527 8 p.

Research output: Contribution to journalArticle

Polyenes
Electron correlations
Correlation methods
Divide and conquer
Algebra

Explicit correlation factors

Johnson, C. M., Hirata, S. & Ten-no, S., Sep 1 2017, In : Chemical Physics Letters. 683, p. 247-252 6 p.

Research output: Contribution to journalArticle

Electrons
electrons
expansion
Derivatives
orbitals

Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green’s function theory

Rai, P., Sargsyan, K., Najm, H., Hermes, M. R. & Hirata, S., Sep 17 2017, In : Molecular Physics. 115, 17-18, p. 2120-2134 15 p.

Research output: Contribution to journalArticle

Potential energy surfaces
Green's function
Tensors
Green's functions
potential energy

Numerical solution of the Sinanoǧlu equation using a multicentre radial-angular grid

Hirata, S., Shiozaki, T., Johnson, C. M. & Talman, J. D., Mar 4 2017, In : Molecular Physics. 115, 5, p. 510-525 16 p.

Research output: Contribution to journalArticle

grids
Electrons
cusps
Atoms
Coalescence
Green's function
Green's functions
theorems
diagrams
perturbation

Perspective: Explicitly correlated electronic structure theory for complex systems

Grüneis, A., Hirata, S., Ohnishi, Y. Y. & Ten-No, S., Feb 28 2017, In : Journal of Chemical Physics. 146, 8, 080901.

Research output: Contribution to journalReview article

Wave functions
complex systems
Electronic structure
Large scale systems
wave functions
2016

Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization

Salim, M. A., Willow, S. Y. & Hirata, S., May 28 2016, In : Journal of Chemical Physics. 144, 20, 204503.

Research output: Contribution to journalArticle

Amorphization
Ice
Isotopes
isotope effect
contraction

Monte Carlo explicitly correlated second-order many-body perturbation theory

Johnson, C. M., Doran, A. E., Zhang, J., Valeev, E. F. & Hirata, S., Oct 21 2016, In : Journal of Chemical Physics. 145, 15, 154115.

Research output: Contribution to journalArticle

perturbation theory
Electrons
Monte Carlo methods
Gases
energy

Monte Carlo MP2 on Many Graphical Processing Units

Doran, A. E. & Hirata, S., Oct 11 2016, In : Journal of Chemical Theory and Computation. 12, 10, p. 4821-4832 12 p.

Research output: Contribution to journalArticle

Processing
Electrons
orbitals
Program processors
central processing units

Why Is MP2-Water ''Cooler'' and ''Denser'' than DFT-Water?

Willow, S. Y., Zeng, X. C., Xantheas, S. S., Kim, K. S. & Hirata, S., Feb 18 2016, In : Journal of Physical Chemistry Letters. 7, 4, p. 680-684 5 p.

Research output: Contribution to journalArticle

coolers
Density functional theory
density functional theory
Water
water
2015

Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

Willow, S. Y., Salim, M. A., Kim, K. S. & Hirata, S., Sep 24 2015, In : Scientific reports. 5, 14358.

Research output: Contribution to journalArticle

perturbation theory
fragments
molecular dynamics
infrared spectra
liquids

Diagrammatic theories of anharmonic molecular vibrations

Hermes, M. A. R. & Hirata, S., Jan 1 2015, In : International Reviews in Physical Chemistry. 34, 1, p. 71-97 27 p.

Research output: Contribution to journalArticle

Molecular vibrations
Monte Carlo methods
vibration
Excitation energy
Vibrational spectra
Molecular vibrations
Physics
Phase Transition
Carbon Dioxide
solid phases
carbon dioxide
communication
self consistent fields
potential energy
physics
Spin density waves
Charge density waves
perturbation
Liquids
Electronic structure

General-order many-body greens function method

Hirata, S., Hermes, M. R., Simons, J. & Ortiz, J. V., Apr 14 2015, In : Journal of Chemical Theory and Computation. 11, 4, p. 1595-1606 12 p.

Research output: Contribution to journalArticle

Green's function
Binding energy
Green's functions
binding energy
Electrons

Higher-order diagrammatic vibrational coupled-cluster theory

Faucheaux, J. A. & Hirata, S., Oct 7 2015, In : Journal of Chemical Physics. 143, 13, 134105.

Research output: Contribution to journalArticle

Potential energy surfaces
Taylor series
potential energy
Equations of motion
equations of motion

Second-order many-body perturbation study on thermal expansion of solid carbon dioxide

Li, J., Sode, O. & Hirata, S., Jan 13 2015, In : Journal of Chemical Theory and Computation. 11, 1, p. 224-229 6 p.

Research output: Contribution to journalArticle

Carbon Dioxide
Specific heat
Thermal expansion
carbon dioxide
thermal expansion

Singlet and triplet instability theorems

Yamada, T. & Hirata, S., Sep 21 2015, In : Journal of Chemical Physics. 143, 11, 114112.

Research output: Contribution to journalArticle

Wave functions
theorems
wave functions
orbitals
Spin density waves
2014

Ab initio molecular crystal structures, spectra, and phase diagrams

Hirata, S., Gilliard, K., He, X., Li, J. & Sode, O., Sep 16 2014, In : Accounts of chemical research. 47, 9, p. 2721-2730 10 p.

Research output: Contribution to journalArticle

Molecular crystals
Molecular structure
Phase diagrams
Crystal structure
Inelastic neutron scattering
Band structure
energy bands
Polyacetylenes
Importance sampling
Fermions

Communication: Stochastic evaluation of explicitly correlated second-order many-body perturbation energy

Willow, S. Y., Zhang, J., Valeev, E. F. & Hirata, S., Feb 10 2014, In : Journal of Chemical Physics. 140, 3, 4862255.

Research output: Contribution to journalArticle

communication
perturbation
Electrons
evaluation
Communication
Crystal lattices
Crystals
Electrons

Finite-temperature full configuration interaction

Kou, Z. & Hirata, S., Jan 1 2014, In : Theoretical Chemistry Accounts. 133, 6, p. 1-9 9 p.

Research output: Contribution to journalArticle

configuration interaction
Thermodynamics
internal energy
thermodynamics
partitions
Charge density waves
Conjugated polymers
perturbation
polymers
Temperature

Normal-ordered second-quantized Hamiltonian for molecular vibrations

Hirata, S. & Hermes, M. R., Nov 14 2014, In : Journal of Chemical Physics. 141, 18, 184111.

Research output: Contribution to journalArticle

Molecular vibrations
Hamiltonians
vibration
Taylor series
self consistent fields

On the mutual exclusion of variationality and size consistency

Hirata, S. & Grabowski, I., Jan 23 2014, In : Theoretical Chemistry Accounts. 133, 3, p. 1-9 9 p.

Research output: Contribution to journalArticle

Electron correlations
Correlation methods
exclusion
configuration interaction
electrons

Response to "comment on 'Fermi resonance in solid CO2 under pressure'" [J. Chem. Phys. 140, 177101 (2014)]

Hirata, S., Sode, O., Keçeli, M., Yagi, K. & Li, J., May 7 2014, In : Journal of Chemical Physics. 140, 17, 177102.

Research output: Contribution to journalComment/debate

Second-order many-body perturbation and coupled-cluster singles and doubles study of ice VIII

Gilliard, K., Sode, O. & Hirata, S., May 7 2014, In : Journal of Chemical Physics. 140, 17, 174507.

Research output: Contribution to journalArticle

Inelastic neutron scattering
Ice
ice
perturbation
Systematic errors

Second-order many-body perturbation theory: An eternal frontier

Hirata, S., He, X., Hermes, M. R. & Willow, S. Y., Jan 30 2014, In : Journal of Physical Chemistry A. 118, 4, p. 655-672 18 p.

Research output: Contribution to journalArticle

Approximation algorithms
Green's function
perturbation theory
Metals
Testing

Stochastic, real-space, imaginary-time evaluation of third-order Feynman-Goldstone diagrams

Willow, S. Y. & Hirata, S., Jan 14 2014, In : Journal of Chemical Physics. 140, 2, 024111.

Research output: Contribution to journalArticle

Feynman diagrams
Monte Carlo methods
diagrams
Importance sampling
Monte Carlo method
Potential energy surfaces
self consistent fields
potential energy
Taylor series
Monte Carlo method

Stochastic many-body perturbation theory for anharmonic molecular vibrations

Hermes, M. R. & Hirata, S., Aug 28 2014, In : Journal of Chemical Physics. 141, 8, 084105.

Research output: Contribution to journalArticle

Molecular vibrations
Potential energy surfaces
perturbation theory
vibration
potential energy
2013

A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures

Li, J., Sode, O., Voth, G. A. & Hirata, S., Jan 1 2013, In : Nature communications. 4, 2647.

Research output: Contribution to journalArticle

Phase Transition
Carbon Dioxide
solid phases
carbon dioxide
transition pressure
Crystal lattices
Crystals
expansion
Electrons
crystals

Convergence acceleration of parallel monte carlo second-order many-body perturbation calculations using redundant walkers

Willow, S. Y., Hermes, M. R., Kim, K. S. & Hirata, S., Oct 8 2013, In : Journal of Chemical Theory and Computation. 9, 10, p. 4396-4402 7 p.

Research output: Contribution to journalArticle

sampling
perturbation
Electron affinity
Electrons
Sampling

Fermi resonance in solid CO2 under pressure

Sode, O., Keçeli, M., Yagi, K. & Hirata, S., Feb 21 2013, In : Journal of Chemical Physics. 138, 7, 074501.

Research output: Contribution to journalArticle

Stretching
Minerals
Gases
harmonics
pressure dependence

First-order dyson coordinates and geometry

Hermes, M. R. & Hirata, S., Aug 15 2013, In : Journal of Physical Chemistry A. 117, 32, p. 7179-7189 11 p.

Research output: Contribution to journalArticle

Electronic structure
self consistent fields
Geometry
geometry
Solid state physics

On the Kohn-Luttinger conundrum

Hirata, S. & He, X., Jul 1 2013, In : Journal of Chemical Physics. 138, 20, 204112.

Research output: Contribution to journalArticle

perturbation theory
Electron gas
Temperature
temperature
electron gas

Second-order many-body perturbation expansions of vibrational Dyson self-energies

Hermes, M. R. & Hirata, S., Nov 19 2013, In : Journal of Chemical Physics. 139, 3, 034111.

Research output: Contribution to journalArticle

Potential energy surfaces
Taylor series
Vibrational spectra
Wave functions
Green's function

Stochastic evaluation of second-order Dyson self-energies

Willow, S. Y., Kim, K. S. & Hirata, S., Apr 28 2013, In : Journal of Chemical Physics. 138, 16, 164111.

Research output: Contribution to journalArticle

Molecules
evaluation
Importance sampling
Electron affinity
Ionization potential