Hirata Group (UIUC)

The Hirata Quantum Many-Body Theory Group

Member of U.S. Department of Energy CCS Center: SPEC led by Pacific Northwest National Laboratory.

Filmography (Writer & producer: So Hirata; Director of photography: Alex Ibarra)

Lecture 1: Discretization of energy (new lecture) (cast: Christine Rovani).
Lecture 2: Wave-particle duality (new lecture) (cast: Haley Brown).
Lecture 3: The Schrödinger equation (new lecture) (cast: Christine Rovani).
Lecture 4: Mathematics for quantum chemistry (new lecture) (cast: Haley Brown).
Lecture 13: Space quantization and spin (new lecture) (cast: Haley Brown).
Lecture 16: Tunneling (new lecture) (cast: Hsiao-Ching Jean Huang).
Lecture 17: Hydrogenic atoms. Part I (new lecture) (cast: Haley Brown).
Lecture 18: Hydrogenic atoms. Part II (new lecture) (cast: Haley Brown).
Lecture 20: Helium and heavier atoms (new lecture) (cast: Raina Kavangal).
Lecture 21: More on helium (new lecture) (cast: Raina Kavangal).
Lecture 22: Spin-orbit coupling (new lecture) (cast: Raina Kavangal).
Lecture 24: Valence bond theory (new lecture) (cast: Raina Kavangal).
Lecture 31: General issues of spectroscopies. Part I (new lecture) (cast: Christine Rovani).
Lecture 32: General issues of spectroscopies. Part II (new lecture) (cast: Christine Rovani).
Lecture 33: Rotational spectroscopy: energies (new lecture) (cast: Christine Rovani).
Lecture 34: Rotational spectroscopy: intensities (new lecture) (cast: Haley Brown).
Lecture 35: Vibrational spectroscopy (new lecture) (cast: Hsiao-Ching Jean Huang).
Lecture 36: Electronic spectroscopy (new lecture) (cast: Hsiao-Ching Jean Huang).
Lecture 37: Nuclear magnetic resonance (new lecture) (cast: Hsiao-Ching Jean Huang).

Theorems, Proofs, Conjectures, and Concepts

New 2024: Graph-theoretical estimates of God's Numbers of Rubik's Cubes (Hirata).
New 2024: Probabilistic estimates of God's Numbers of Rubik's Cubes (Hirata).
New 2024: Nonconvergence of Feynman propagators (Hirata).
2023: Recursions and linked-diagram theorem of finite-temperature MBPT for vibrations (Qin).
2022: Resolution to the Kohn-Luttinger conundrum (Hirata).
2021: Recursions and linked-diagram theorem of finite-temperature MBPT for electrons (Hirata).
2021: Elucidating the cause of the Kohn-Luttinger conundrum (Hirata).
2019-2020: Finite-temperature perturbation theory in the grand canonical ensemble (Hirata, Hirata).
2020: Finite-temperature perturbation theory in the canonical ensemble (Jha).
2019: Invalidating textbook finite-temperature perturbation theory (Jha).
2017: Recursions and linked- and irreducible-diagram theorems of MBGF (Hirata).
2017: Universal short-range shape of Coulomb hole (Johnson).
2013-2015: Feynman-Goldstone diagrammatic rules for vibrations (Hermes, Faucheaux).
2015: Singlet and triplet instability theorems (Yamada).
2014: Normal-ordered vibrational Hamiltonian (Hirata).
2014: Conjecture of the mutual exclusion of variationality and size consistency (Hirata).
2014: Real-space, Green's-function-trace interpretation of Feynman-Goldstone diagrams (Willow).
2013: Concepts of Dyson coordinates and geometry (Hermes).
2012: Proof of existence of thermodynamic limit in metallic and insulating crystals (Hirata).
2011: Size-consistency theorems (Hirata).
2009: Elucidation of error asymptote of the Born-Oppenheimer approximation (Hirata).
2003: Symbolic algebra for automated electronic structure method development (Hirata).
2001: Proof of uniqueness of the OEP integral equation solution (Talman).
Circa 1985: Three-dimensional Pythagorean theorem (Hirata).

Chemical Theories, Methods, and Algorithms

New 2024: Thermal quasi-particle theory (Hirata).
New 2024: Thermal mean-field theories (Gu).
2023: General-order finite-temperature MBPT for vibrations (Qin).
2022: Nonvanishing quadrature derivatives in DFT gradients (Hirata).
2022: Monte Carlo four-component relativistic MP2 (Cruz).
2021: General-order finite-temperature MBPT (Hirata).
2021: Finite-temperature vibrational full CI (Qin).
2021: Monte Carlo MP4 (Doran).
2020: Direct-sampling Monte Carlo acceleration (Doran).
2020: Control-variate Monte Carlo acceleration (Doran).
2020: Grid-based DMC (Kunitsa).
2019: Monte Carlo GF3 (Doran).
2018: Monte Carlo GF2-F12 (Johnson).
2018: STEOM-XVCC (Faucheaux).
2017: Low-rank decomposition of PES (Rai).
2017: General-order MBGF (Hirata).
2016: Monte Carlo MP2-F12 (Johnson).
2016: Grid-based MP2 (Hirata).
2015: XVCC and EOM-XVCC (Faucheaux).
2015: Finite-temperature CCD for 1D solids (Hermes).
2015: ΔMPn (Hirata).
2014: Monte Carlo XVSCF (Hermes).
2014: Monte Carlo MP2 for 1D solids (Willow).
2014: Monte Carlo XVMP2 (Hermes).
2014: Finite-temperature full CI (Kou).
2014: Monte Carlo MP2-F12 (nonvariational) (Willow).
2014: Monte Carlo MP3 (Willow).
2014: Finite-temperature MP2 for 1D solids (He).
2013: Redundant-walker Monte Carlo acceleration (Willow).
2013: XVMP2 (Hermes).
2013: Monte Carlo MP2 for self-energies (Willow).
2012: Monte Carlo MP2 (Willow).
2012: Variationally optimized molecular coordinates (Yagi).
2011: XVSCF (Hirata, Keçeli, Hermes).
2011: Hybrid CCSD/MP2 for 1D solids (Ohnishi).
2010: Logarithm MP2 for 1D solids (Ohnishi).
2010: Modulo CCSD for 1D solids (Keçeli).
2010: MP2-F12 for 1D solids (Shiozaki).
2009: Modulo MP2 for 1D solids (Shimazaki).
2009: CCSD(2)-F12, CCSD(3)-F12, CCSDT(2)-F12, and CCSD(T)-F12 (Shiozaki).
2009: CCSDT-F12 and CCSDTQ-F12 (Shiozaki).
2008: CCSD-F12 (Shiozaki).
2007: Grid-based HF (Shiozaki).
2007: EOM-CCSD(2), EOM-CCSD(3), and CCSD(3) (Shiozaki).
2007: Relativistic CCSDTQ and EOM-CCSDTQ (Hirata).
2007: EA-EOM-CCSDTQ (Kamiya).
2006: IP-EOM-CCSDTQ (Kamiya).
2006: TDDFT with frequency-dependent exact exchange (OEP) kernel (Shigeta).
2005: CIS(3) and CIS(4) (Hirata).
2005: Embedded fragmentation of electronic energies (Hirata).
2004: CCSD(2) and CCSDT(2) (available in NWChem) (Hirata).
2004: EOM-CCSDTQ (available in NWChem) (Hirata).
2003: Self-contained asymtotic correction for TDDFT (availablein NWChem) (Hirata).
2002: MP2-based correlation functional of DFT (Grabowski).
2001: TDDFT with the exact exchange (OEP) functional (Hirata).
2001: CCSD for 1D solids (Hirata).
2001: General-order perturbation theory from general-order CC (Hirata).
2000: General-order EOM-CC, IP-EOM-CC, and EA-EOM-CC (Hirata).
2000: General-order CC (Hirata).
2000: MBGF2 for excitons in 1D solids (Hirata).
1999: Exact exchange (OEP) functional in Gaussian-basis-set DFT (Ivanov).
1999: CIS, TDHF, and TDDFT for excitons in 1D solids (Hirata).
1999: Tamm-Dancoff TDDFT (availablein Q-Chem and NWChem) (Hirata).
1999: Open-shell TDDFT (availablein Q-Chem and NWChem) (Hirata).
1998: MP2 analytical gradients for 1D solids (Hirata).
1998: HF analytical Hessians for 1D solids (Hirata).
1997: Hybrid DFT analytical gradients for 1D solids (Hirata).

Chemical Applications and Predictions

New 2024: Monte Carlo GF2-F12 calculation of silicon, diamond, silicon carbide band gaps (Cruz).
2023: Polyazene, polyazane, polyfluoroazane, polyoxane, and polytetrafluoroethylene (Hirata).
2021: Monte Carlo MP2-F12 calculation of C₆₀-C₆₀ interaction (Doran).
2020: Anharmonic phonon dispersion in polyethylene (Qin).
2016: MP2 calculation of ice Ih thermodynamic anomalies (Salim).
2015: MP2 calculation of liquid water (Willow).
2015: MP2 calculation of thermal expansion in solid CO₂ (Li).
2014: CCSD/MP2 calculation of ice VIII spectra (Gilliard).
2014: Peierls and charge-density-wave transitions (He).
2013: MP2 calculation of a solid-solid phase transition in solid CO₂ (Li).
2012: MP2 calculation of pressure tuning of Fermi resonance in solid CO₂ (Sode).
2012: MP2 calculation of ice Ih spectra (He).
2012: MP2 calculation of solid hydrogen fluoride under pressure (Sode).
2010: CCSD/MP2 calculation of the anharmonic vibrational frequencies of polyethylene (Keçeli).
2009: CCSD/MP2 calculation of solid hydrogen fluoride spectra (Sode).
2009: Near-exact (99.996~100.004%) solution of the Schrödinger equation for H₂O (Shiozaki).
2008: MP2 calculation of solid formic acid spectra (Hirata).
2007: CCSD(T) calculation of Fermi resonance in CO₂ (Rodriguez-Garcia).
2006: Anharmonic Franck-Condon factors (Rodriguez-Garcia).
2005: EOM-CCSD calculation of a 247-atom system (Hirata).
2004: Relativistic CCSDTQ for 20 diatomic hydrides and 5 triatomic hydrides (Hirata).
2003: TDDFT calculations of 51 radical ions of PAH's (Hirata).
2001: TDDFT calculations of polyenes (Hsu).
1997: Prediction of the correct structure of polymethineimine (Hirata).
1995: MP2 calculations of polyacetylene spectra (Hirata).