Martin Head-Gordon

An Error Mitigated Non-Orthogonal Quantum Eigensolver via Shadow Tomography

#1

Hang Ren
(
- UC, Berkeley (main) and
- UC, Berkeley, Chem. Dept.
)
,
Yipei Zhang
(
- UC, Berkeley (main) and
- UC, Berkeley, Chem. Dept.
)
,
Wendy M. Billings
(
- UC, Berkeley (main) and
- UC, Berkeley, Chem. Dept.
)
,
Rebecca Tomann
(
- UC, Berkeley (main) and
- UC, Berkeley, Chem. Dept.
)
,
Nikolay V. Tkachenko
(
- UC, Berkeley (main) and
- UC, Berkeley, Chem. Dept.
)

et al.

(Apr 22, 2025)

e-Print:
- 2504.16008 [quant-ph]

pdf

reference search0 citations

Coupled-cluster pairing models for radicals with strong correlations

#2

(Jan 10, 2025)

e-Print:
- 2501.06422 [physics.chem-ph]

pdfDOI

reference search0 citations

Real-time propagation of adaptive sampling selected configuration interaction wave functions

#3

(Nov 12, 2024)

Published in:
- J.Chem.Phys. 162 (2025) 12, 124105
•
e-Print:
- 2411.07615 [physics.chem-ph]

pdfDOI

reference search1 citation

The Role of Spin–Orbit Coupling in the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes

#4

(Jun 17, 2024)

Published in:
- J.Phys.Chem.A 128 (2024) 37, 7830-7842
•
e-Print:
- 2406.12234 [physics.chem-ph]

pdfDOI

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Programmable simulations of molecules and materials with reconfigurable quantum processors

#5

Nishad Maskara
(
- Harvard U., Phys. Dept. and
- LBNL, Berkeley
)
,
Stefan Ostermann
(
- Harvard U., Phys. Dept.
)
,
James Shee
(
- UC, Berkeley, Chem. Dept. and
- Rice U. (main)
)
,
Marcin Kalinowski
(
- Harvard U., Phys. Dept.
)
,
Abigail McClain Gomez
(
- Harvard U., Phys. Dept.
)

et al.

(Dec 4, 2023)

Published in:
- Nature Phys. 21 (2025) 2, 289-297
•
e-Print:
- 2312.02265 [quant-ph]

DOI

reference search23 citations

Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy

#6

et al.

(Dec 25, 2022)

Published in:
- Science 380 (2023) 6646, adg4421
•
e-Print:
- 2212.12875 [physics.chem-ph]

pdflinksDOI

reference search0 citations

Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets

#7

et al.

(Sep 9, 2022)

Published in:
- J.Chem.Theor.Comput. 19 (2023) 2, 514-523
•
e-Print:
- 2209.04578 [physics.chem-ph]

pdfDOI

reference search0 citations

Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

#8

(Aug 31, 2022)

Published in:
- J.Chem.Phys. 158 (2023) 20, 204109
•
e-Print:
- 2208.14639 [physics.chem-ph]

pdfDOI

reference search1 citation

Say NO to Optimization: A Nonorthogonal Quantum Eigensolver

#9

Unpil Baek
(
- UC, Berkeley (main)
)
,
Diptarka Hait
(
- LBNL, Berkeley and
- UC, Berkeley (main)
)
,
James Shee
(
- UC, Berkeley (main)
)
,
Oskar Leimkuhler
(
- UC, Berkeley (main)
)
,
William J. Huggins
(
- UC, Berkeley (main)
)

et al.

(May 18, 2022)

Published in:
- PRX Quantum 4 (2023) 3, 030307
•
e-Print:
- 2205.09039 [quant-ph]

pdfDOI

reference search33 citations

Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States

#10

(May 17, 2022)

e-Print:
- 2205.08658 [physics.chem-ph]

pdfDOI

reference search0 citations

Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware

#11

Katherine Klymko
(
- LBNL, Berkeley and
- LBL, Berkeley
)
,
Carlos Mejuto-Zaera
(
- LBNL, Berkeley and
- UC, Berkeley, Chem. Dept.
)
,
Stephen J. Cotton
(
- Rice U. and
- NASA, Ames
)
,
Filip Wudarski
(
- NASA, Ames and
- Digital Pathways, Mtn. View
)
,
Miroslav Urbanek
(
- LBNL, Berkeley
)

et al.

(May 1, 2022)

Published in:
- PRX Quantum 3 (2022) 2, 020323

DOI

reference search74 citations

Computing x-ray absorption spectra from linear-response particles atop optimized holes

#12

(Mar 25, 2022)

Published in:
- J.Chem.Phys. 156 (2022) 20, 201104
•
e-Print:
- 2203.13529 [physics.chem-ph]

pdfDOI

reference search0 citations

Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four

#13

Jiashu Liang
(
- UC, Berkeley, Chem. Dept.
)
,
Xintian Feng
(
- AccSys Tech., Pleasanton
)
,
Diptarka Hait
(
)
,
Martin Head-Gordon
(
- UC, Berkeley, Chem. Dept. and
- LBNL, Berkeley
)

(Feb 26, 2022)

Published in:
- J.Chem.Theor.Comput. 18 (2022) 6, 3460-3473
•
e-Print:
- 2202.13208 [physics.chem-ph]

pdfDOI

reference search2 citations

Relativistic Orbital Optimized Density Functional Theory for Accurate Core-Level Spectroscopy

#14

Leonardo A. Cunha
(
- UC, Berkeley, Chem. Dept. and
- LBNL, Berkeley
)
,
Diptarka Hait
(
- UC, Berkeley, Chem. Dept. and
- LBNL, Berkeley
)
,
Richard Kang
(
- UC, Berkeley, Chem. Dept. and
- LBNL, Berkeley
)
,
Yuezhi Mao
(
- Stanford U., Chem. Dept.
)
,
Martin Head-Gordon
(
- UC, Berkeley, Chem. Dept. and
- LBNL, Berkeley
)

(Nov 16, 2021)

e-Print:
- 2111.08405 [physics.chem-ph]

pdfDOI

reference search3 citations

CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method

#15

Daniel S. Levine
(
- UC, Berkeley, Chem. Dept. and
- LBL, Berkeley
)
,
Diptarka Hait
(
- UC, Berkeley, Chem. Dept. and
- LBL, Berkeley
)
,
Norm M. Tubman
(
- NASA, Ames
)
,
Susi Lehtola
(
- LBL, Berkeley and
- Helsinki U.
)
,
K. Birgitta Whaley
(
- UC, Berkeley, Chem. Dept. and
- LBL, Berkeley
)

et al.

(Dec 18, 2019)

e-Print:
- 1912.08379 [physics.comp-ph]

pdfDOI

reference search14 citations

Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory

#16

(Nov 1, 2019)

Published in:
- J.Chem.Theor.Comput. 16 (2019) 1, 243-263
•
e-Print:
- 1911.00470 [physics.chem-ph]

pdfDOI

reference search5 citations

Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices

#17

et al.

(Sep 14, 2018)

e-Print:
- 1809.05523 [quant-ph]

pdf

reference search70 citations

A deterministic alternative to the full configuration interaction quantum Monte Carlo method

#18

(Jul 28, 2016)

Published in:
- J.Chem.Phys. 145 (2016) 4, 044112

DOI

reference search59 citations

Simulated Quantum Computation of Molecular Energies

#19

Alán Aspuru-Guzik
(
- UC, Berkeley, Chem. Dept.
)
,
Anthony D. Dutoi
(
- UC, Berkeley, Chem. Dept.
)
,
Peter J. Love
(
- Unlisted, CA
)
,
Martin Head-Gordon
(
- UC, Berkeley, Chem. Dept. and
- LBNL, Berkeley
)

(Sep 9, 2005)

Published in:
- Science 309 (2005) 5741, 1113479

DOI

reference search482 citations

Martin Head-Gordon

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