Publications

You can find my publications before joining Caltech here.

2022

Zhang, Yuxuan and Chan, Garnet Kin-Lic et al. (2022) Holographic simulation of correlated electrons and thermal states on a trapped-ion quantum processor. Bulletin of the American Physical Society; https://meetings.aps.org/Meeting/MAR22/Session/N40.8

Chen, Dian-Teng and Helms, Phillip et al. (2022) Using Hyperoptimized Tensor Networks and First-Principles Electronic Structure to Simulate the Experimental Properties of the Giant {Mn₈₄} Torus. Journal of Physical Chemistry Letters; doi:10.1021/acs.jpclett.2c00354. https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c00354 (In Press)

Faulstich, Fabian M. and Kim, Raehyun et al. (2022) Pure State v-Representability of Density Matrix Embedding Theory. Journal of Chemical Theory and Computation; Vol. 18; No.2; doi:10.1021/acs.jctc.1c01061. https://pubs.acs.org/doi/10.1021/acs.jctc.1c01061

Larsson, Henrik R. and Zhai, Huanchen et al. (2022) Matrix Product States with Large Sites. Journal of Chemical Theory and Computation; doi:10.1021/acs.jctc.1c00957. https://pubs.acs.org/doi/10.1021/acs.jctc.1c00957 (In Press)

O'Rourke, Matthew J. and Chan, Garnet Kin-Lic (2022) Entanglement in the quantum phases of an unfrustrated Rydberg atom array. arXiv; doi:10.48550/arXiv.2201.03189. https://resolver.caltech.edu/CaltechAUTHORS:20220124-192927318

Haghshenas, Reza and Gray, Johnnie et al. (2022) Variational Power of Quantum Circuit Tensor Networks. Physical Review X; Vol. 12; No. 1; doi:10.1103/physrevx.12.011047. https://journals.aps.org/prx/abstract/10.1103/PhysRevX.12.011047

2021

Niu, Daoheng and Haghshenas, Reza et al. (2021) Holographic simulation of correlated electrons on a trapped ion quantum

processor. arXiv; doi:10.48550/arXiv.2112.10810. https://resolver.caltech.edu/CaltechAUTHORS:20220124-192941188

Tan, Adrian T. K. and Sun, Shi-Ning et al. (2021) Realizing symmetry-protected topological phases in a spin-1/2 chain with next-nearest neighbor hopping on superconducting qubits. arXiv; doi:10.48550/arXiv.2112.10333. https://resolver.caltech.edu/CaltechAUTHORS:20220124-192944633

Cui, Zhi-Hao and Zhai, Huanchen et al. (2021) Systematic electronic structure in the cuprate parent state from quantum many-body simulations. arXiv; doi:10.48550/arXiv.2111.12200. https://resolver.caltech.edu/CaltechAUTHORS:20220119-234000224

White, Alec F. and Li, Chenghan et al. (2021) Quantum harmonic free energies for biomolecules and nanomaterials. arXiv; doi:10.48550/arXiv.2111.12200. https://resolver.caltech.edu/CaltechAUTHORS:20211214-190039452

Rubin, Nicholas C. and Gunst, Klaas and White, Alec et al. (2021) The Fermionic Quantum Emulator. Quantum, 5 . Art. No. 568. ISSN 2521-327X. doi:10.22331/q-2021-10-27-568. https://resolver.caltech.edu/CaltechAUTHORS:20210527-092223012

Peng, Ruojing and White, Alec F. and Zhai, Huanchen et al. (2021) Conservation laws in coupled cluster dynamics at finite temperature. Journal of Chemical Physics, 155 (4). Art. No. 044103. ISSN 0021-9606. doi:10.1063/5.0059257. https://resolver.caltech.edu/CaltechAUTHORS:20210713-221644685

Ye, Erika and Chan, Garnet Kin-Lic (2021) Constructing tensor network influence functionals for general quantum dynamics. Journal of Chemical Physics, 155 (4). Art. No. 044104. ISSN 0021-9606. doi:10.1063/5.0047260. https://resolver.caltech.edu/CaltechAUTHORS:20210316-101643523

Zhai, Huanchen and Chan, Garnet Kin-Lic (2021) Low communication high performance ab initio density matrix renormalization group algorithms. Journal of Chemical Physics, 154 (22). Art. No. 224116. ISSN 0021-9606. doi:10.1063/5.0050902. https://resolver.caltech.edu/CaltechAUTHORS:20210323-134707908

Lee, Seunghoon and Zhai, Huanchen and Sharma, Sandeep et al. (2021) Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources. Journal of Chemical Theory and Computation, 17 (6). pp. 3414-3425. ISSN 1549-9618. doi:10.1021/acs.jctc.1c00205. https://resolver.caltech.edu/CaltechAUTHORS:20210409-075340645

Motta, Mario and Ye, Erika and McClean, Jarrod R. et al. (2021) Low rank representations for quantum simulation of electronic structure. npj Quantum Information, 7 . Art. No. 83. ISSN 2056-6387. doi:10.1038/s41534-021-00416-z. https://resolver.caltech.edu/CaltechAUTHORS:20181029-100728436

Zhu, Tianyu and Chan, Garnet Kin-Lic (2021) Ab Initio Full Cell GW+DMFT for Correlated Materials. Physical Review X, 11 (2). Art. No. 021006. ISSN 2160-3308. doi:10.1103/PhysRevX.11.021006. https://resolver.caltech.edu/CaltechAUTHORS:20200420-105853289

Haghshenas, Reza and Cui, Zhi-Hao and Chan, Garnet Kin-Lic (2021) Numerical continuum tensor networks in two dimensions. Physical Review Research, 3 (2). Art. No. 023057. ISSN 2643-1564. doi:10.1103/PhysRevResearch.3.023057. https://resolver.caltech.edu/CaltechAUTHORS:20200923-104453194

Petrica, Gabriel and Zheng, Bo-Xiao and Chan, Garnet Kin-Lic et al. (2021) Finite and infinite matrix product states for Gutzwiller projected mean-field wave functions. Physical Review B, 103 (12). Art. No. 125161. ISSN 2469-9950. doi:10.1103/PhysRevB.103.125161. https://resolver.caltech.edu/CaltechAUTHORS:20201027-094309674

Zhu, Tianyu and Chan, Garnet Kin-Lic (2021) All-Electron Gaussian-Based G₀W₀ for Valence and Core Excitation Energies of Periodic Systems. Journal of Chemical Theory and Computation, 17 (2). pp. 727-741. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20200811-091206924

Sun, Shi-Ning and Motta, Mario and Tazhigulov, Ruslan N. et al. (2021) Quantum Computation of Finite-Temperature Static and Dynamical Properties of Spin Systems Using Quantum Imaginary Time Evolution. PRX Quantum, 2 (1). Art. No. 010317. ISSN 2691-3399. https://resolver.caltech.edu/CaltechAUTHORS:20201028-084640144

2020

White, Alec F. and Gao, Yang and Minnich, Austin J. et al. (2020) A coupled cluster framework for electrons and phonons. Journal of Chemical Physics, 153 (22). Art. No. 224112. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20201026-152806389

Bauer, Bela and Bravyi, Sergey and Motta, Mario et al. (2020) Quantum Algorithms for Quantum Chemistry and Quantum Materials Science. Chemical Reviews, 120 (22). pp. 12685-12717. ISSN 0009-2665. https://resolver.caltech.edu/CaltechAUTHORS:20201022-112712261

Cui, Zhi-Hao and Sun, Chong and Ray, Ushnish et al. (2020) Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory. Physical Review Research, 2 (4). Art. No. 043259. ISSN 2643-1564. https://resolver.caltech.edu/CaltechAUTHORS:20200303-081531366

Eriksen, Janus J. and Anderson, Tyler A. and Deustua, J. Emiliano et al. (2020) Ground State Electronic Energy of Benzene. Journal of Physical Chemistry Letters, 11 (20). pp. 8922-8929. ISSN 1948-7185. https://resolver.caltech.edu/CaltechAUTHORS:20201008-071750086

Helms, Phillip and Chan, Garnet Kin-Lic (2020) Dynamical Phase Transitions in a 2D Classical Nonequilibrium Model via 2D Tensor Networks. Physical Review Letters, 125 (14). Art. No. 140601. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:20200504-123744760

Gao, Yang and Helms, Phillip and Chan, Garnet Kin-Lic et al. (2020) Automatic transformation of irreducible representations for efficient contraction of tensors with cyclic group symmetry. . (Unpublished)https://resolver.caltech.edu/CaltechAUTHORS:20200818-074353010

Sun, Qiming and Zhang, Xing and Banerjee, Samragni et al. (2020) Recent developments in the PySCF program package. Journal of Chemical Physics, 153 (2). Art. No. 024109. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20200710-091035803

Motta, Mario and Genovese, Claudio and Ma, Fengjie et al. (2020) Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases. Physical Review X, 10 (3). Art. No. 031058. ISSN 2160-3308. https://resolver.caltech.edu/CaltechAUTHORS:20200914-111807267

Schurkus, Henry F. and Chan, Garnet Kin-Lic and Chen, Dian-Teng et al. (2020) Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations. Journal of Chemical Physics, 152 (23). Art. No. 234115. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20200312-142212386

Pulkin, Artem and Chan, Garnet Kin-Lic (2020) First principles coupled cluster theory of the electronic spectrum of the transition metal dichalcogenides. Physical Review B, 101 (24). Art. No. 241113. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20200122-092308523

White, Alec F. and Chan, Garnet Kin-Lic (2020) Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems. Journal of Chemical Physics, 152 (22). Art. No. 224104. ISSN 0021-9606. doi:10.1063/5.0009845. https://resolver.caltech.edu/CaltechAUTHORS:20200526-082031255

Schurkus, Henry F. and Chen, Dianteng and O'Rourke, Matthew J. et al. (2020) Exploring the magnetic properties of the largest single molecule magnets. Journal of Physical Chemistry Letters, 11 (10). pp. 3789-3795. ISSN 1948-7185. https://resolver.caltech.edu/CaltechAUTHORS:20200303-082205837

O'Rourke, Matthew J. and Chan, Garnet Kin-Lic (2020) A simplified and improved approach to tensor network operators in two dimensions. Physical Review B, 101 (20). Art. No. 205142. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20191218-113037284

Mardirossian, Narbe and Wang, Yuhang and Pearlman, David A. et al. (2020) Novel algorithms and high-performance cloud computing enable efficient fully quantum mechanical protein-ligand scoring. . (Unpublished)https://resolver.caltech.edu/CaltechAUTHORS:20201028-092038661

Gao, Yang and Sun, Qiming and Yu, Jason M. et al. (2020) Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory. Physical Review B, 101 (16). Art. No. 165138. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20191217-105833097

Ray, Ushnish and Chan, Garnet Kin-Lic (2020) Constructing Auxiliary Dynamics for Nonequilibrium Stationary States by Variance Minimization. Journal of Chemical Physics, 152 (10). Art. No. 104107. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20200122-091951274

Chan, Garnet Kin-Lic (2020) Quantum algorithms of interest on NISQ machines. In: 259th ACS National Meeting & Exposition, 22-26 March 2020, Philadelphia, PA. https://resolver.caltech.edu/CaltechAUTHORS:20200219-132917712

Sun, Chong and Ray, Ushnish and Cui, Zhi-Hao et al. (2020) Finite temperature density matrix embedding theory. Physical Review B, 101 (7). Art. No. 075131. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20191217-115339743

Motta, Mario and Sun, Chong and Tan, Adrian T. K. et al. (2020) Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution. Nature Physics, 16 (2). pp. 205-210. ISSN 1745-2473. https://resolver.caltech.edu/CaltechAUTHORS:20190801-134541389

Zhu, Tianyu and Cui, Zhi-Hao and Chan, Garnet Kin-Lic (2020) Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory. Journal of Chemical Theory and Computation, 16 (1). pp. 141-153. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20191210-142224886

Cui, Zhi-Hao and Zhu, Tianyu and Chan, Garnet Kin-Lic (2020) Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory. Journal of Chemical Theory and Computation, 16 (1). pp. 119-129. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20191209-135212204

Williams, Kiel T. and Yao, Yuan and Li, Jia et al. (2020) Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians. Physical Review X, 10 (1). Art. No. 011041. ISSN 2160-3308. https://resolver.caltech.edu/CaltechAUTHORS:20200221-073241981

2019

Evangelista, Francesco A. and Chan, Garnet Kin-Lic and Scuseria, Gustavo E. (2019) Exact parameterization of fermionic wave functions via unitary coupled cluster theory. Journal of Chemical Physics, 151 (24). Art. No. 244112. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20200102-100501259

White, Alec F. and Chan, Garnet Kin-Lic (2019) Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems. Journal of Chemical Theory and Computation, 15 (11). pp. 6137-6153. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20190809-153111460

Cho, Daeheum and Rouxel, Jeremy R. and Mukamel, Shaul et al. (2019) Stimulated X-ray Raman and Absorption Spectroscopy of Iron-Sulfur Dimers. Journal of Physical Chemistry Letters, 10 (21). pp. 6664-6671. ISSN 1948-7185. https://resolver.caltech.edu/CaltechAUTHORS:20190918-131906162

Li, Zhendong and Guo, Sheng and Sun, Qiming et al. (2019) Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations. Nature Chemistry, 11 (11). pp. 1026-1033. ISSN 1755-4330. https://resolver.caltech.edu/CaltechAUTHORS:20181203-110439947

Li, Zhendong and O'Rourke, Matthew J. and Chan, Garnet Kin-Lic (2019) On the generalization of the exponential basis for tensor network representations of long-range interactions in two and three dimensions. Physical Review B, 100 (15). Art. No. 155121. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20190801-151930232

Zhu, Tianyu and Jiménez-Hoyos, Carlos A. and McClain, James et al. (2019) Coupled-cluster impurity solvers for dynamical mean-field theory. Physical Review B, 100 (11). Art. No. 115154. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20190812-150503966

Wu, Xiaojie and Cui, Zhi-Hao and Tong, Yu et al. (2019) Projected density matrix embedding theory with applications to the two-dimensional Hubbard model. Journal of Chemical Physics, 151 (6). Art. No. 064108. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20190809-132030089

Haghshenas, Reza and O'Rourke, Matthew J. and Chan, Garnet Kin-Lic (2019) Conversion of projected entangled pair states into a canonical form. Physical Review B, 100 (5). Art. No. 054404. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20190513-130649313

Sayfutyarova, Elvira and Chan, Garnet Kin-Lic (2019) Computational EPR spectroscopy of transition metal complexes with DMRG. In: 258th ACS National Meeting & Exposition, 25-29 August 2019, San Diego, CA. https://resolver.caltech.edu/CaltechAUTHORS:20200430-073045767

Chan, Garnet Kin-Lic (2019) Coupled cluster methods in condensed phase chemistry. In: 258th ACS National Meeting & Exposition, 25-29 August 2019, San Diego, CA. https://resolver.caltech.edu/CaltechAUTHORS:20190812-085526317

Helms, Phillip and Ray, Ushnish and Chan, Garnet Kin-Lic (2019) Dynamical phase behavior of the single- and multi-lane asymmetric simple exclusion process via matrix product states. Physical Review E, 100 (2). Art. No. 022101. ISSN 2470-0045. https://resolver.caltech.edu/CaltechAUTHORS:20190528-085213219

Motta, Mario and Zhang, Shiwei and Chan, Garnet Kin-Lic (2019) Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure. Physical Review B, 100 (4). Art. No. 045127. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20190528-084827523

Motta, Mario and Shee, James and Zhang, Shiwei et al. (2019) Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition. Journal of Chemical Theory and Computation, 15 (6). pp. 3510-3521. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20181105-092124039

Kretchmer, Joshua and Chan, Garnet (2019) Splitting a system into small fragments: Electron dynamics from real-time density matrix embedding theory. In: 257th ACS National Meeting & Exposition, 31 March - 4 April 2019, Orlando, FL. https://resolver.caltech.edu/CaltechAUTHORS:20190325-092528098

Li, Zhendong and Li, Junhao and Dattani, Nikesh S. et al. (2019) The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations. Journal of Chemical Physics, 150 (2). Art. No. 024302. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20181203-103902729

2018

O'Rourke, Matthew J. and Li, Zhendong and Chan, Garnet Kin-Lic (2018) Efficient representation of long-range interactions in tensor network algorithms. Physical Review B, 98 (20). Art. No. 205127. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20181022-110205583

White, Alec F. and Chan, Garnet Kin-Lic (2018) A time-dependent formulation of coupled cluster theory for many-fermion systems at finite temperature. Journal of Chemical Theory and Computation, 14 (11). pp. 5690-5700. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20180928-084141842

Ren, Jiajun and Shuai, Zhigang and Chan, Garnet Kin-Lic (2018) Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature. Journal of Chemical Theory and Computation, 14 (10). pp. 5027-5039. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20181101-103738051

White, Alec F. and Chan, Garnet Kin-Lic (2018) Comment on "Numerical Evidence Falsifying Finite-Temperature Many-Body Perturbation Theory". , Pasadena, CA. (Submitted)https://resolver.caltech.edu/CaltechAUTHORS:20181112-075323431

Guo, Sheng and Li, Zhendong and Chan, Garnet Kin-Lic (2018) A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces. Journal of Chemical Theory and Computation, 14 (8). pp. 4063-4071. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20180622-090247731

White, Alec and Chan, Garnet (2018) Coupled cluster theory for quantum many-body systems at finite temperature. In: 256th American Chemical Society National Meeting & Exposition, 19-23 August 2018, Boston, MA. https://resolver.caltech.edu/CaltechAUTHORS:20181101-132331223

Guo, Sheng and Li, Zhendong and Chan, Garnet Kin-Lic (2018) An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces. Journal of Chemical Physics, 148 (22). Art. No. 221104. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20180614-144545310

Kretchmer, Joshua S. and Chan, Garnet Kin-Lic (2018) The Fate of Atomic Spin in Atomic Scattering Off Surfaces. Journal of Physical Chemistry Letters, 9 (11). pp. 2863-2868. ISSN 1948-7185. https://resolver.caltech.edu/CaltechAUTHORS:20180515-124554928

Ray, Ushnish and Chan, Garnet Kin-Lic and Limmer, David T. (2018) Exact fluctuations of nonequilibrium steady states from approximate auxiliary dynamics. Physical Review Letters, 120 (21). Art. No. 210602. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:20170929-155818808

Sayfutyarova, Elvira R. and Chan, Garnet Kin-Lic (2018) Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group. Journal of Chemical Physics, 148 (18). Art. No. 184103. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20180508-091815755

Ray, Ushnish and Chan, Garnet Kin-Lic and Limmer, David T. (2018) Importance sampling large deviations in nonequilibrium steady states. I. Journal of Chemical Physics, 148 (12). Art. No. 124120. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170929-163303984

Kivlichan, Ian D. and McClean, Jarrod and Wiebe, Nathan et al. (2018) Quantum Simulation of Electronic Structure with Linear Depth and Connectivity. Physical Review Letters, 120 (11). Art. No. 110501. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:20171120-105229610

Kretchmer, Joshua S. and Chan, Garnet Kin-Lic (2018) A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics. Journal of Chemical Physics, 148 (5). Art. No. 054108. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161114-104327735

Mardirossian, Narbe and McClain, James D. and Chan, Garnet Kin-Lic (2018) Lowering of the complexity of quantum chemistry methods by choice of representation. Journal of Chemical Physics, 148 (4). Art. No. 044106. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20180129-080503591

Babbush, Ryan and Wiebe, Nathan and McClean, Jarrod et al. (2018) Low-Depth Quantum Simulation of Materials. Physical Review X, 8 (1). Art. No. 011044. ISSN 2160-3308. https://resolver.caltech.edu/CaltechAUTHORS:20170615-082208152

Sun, Qiming and Berkelbach, Timothy C. and Blunt, Nick S. et al. (2018) The Python-based Simulations of Chemistry Framework (PySCF). Wiley Interdisciplinary Reviews: Computational Molecular Science, 8 (1). Art. No. e1340. ISSN 1759-0876. https://resolver.caltech.edu/CaltechAUTHORS:20170206-112450918

2017

Zheng, Bo-Xiao and Chung, Chia-Min and Corboz, Philippe et al. (2017) Stripe order in the underdoped region of the two-dimensional Hubbard model. Science, 358 (6367). pp. 1155-1160. ISSN 0036-8075. https://resolver.caltech.edu/CaltechAUTHORS:20170127-174736374

Ronca, Enrico and Li, Zhendong and Jiménez-Hoyos, Carlos A. et al. (2017) Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians. Journal of Chemical Theory and Computation, 13 (11). pp. 5560-5571. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20170928-123714695

Sun, Qiming and Berkelbach, Timothy C. and McClain, James D. et al. (2017) Gaussian and plane-wave mixed density fitting for periodic systems. Journal of Chemical Physics, 147 (16). Art. No. 164119. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170929-164355834

Wouters, Sebastian and Jiménez-Hoyos, Carlos A. and Chan, Garnet K.-L. (2017) Five years of density matrix embedding theory. In: Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. John Wiley & Sons , Hoboken, NJ, Ch. 8. ISBN 9781119129240. https://resolver.caltech.edu/CaltechAUTHORS:20170131-144148159

Sayfutyarova, Elvira R. and Sun, Qiming and Chan, Garnet Kin-Lic et al. (2017) Automated construction of molecular active spaces from atomic valence orbitals. Journal of Chemical Theory and Computation, 13 (9). pp. 4063-4078. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20170206-112454455

Sun, Qiming and Yang, Jun and Chan, Garnet Kin-Lic (2017) A general second order complete active space self-consistent-field solver for large-scale systems. Chemical Physics Letters, 683 . pp. 291-299. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20170127-220834441

Sayfutyarova, Elvira and Chan, Garnet (2017) Calculating electronic g-tensors with density matrix renormalization group wavefunctions. In: 254th American Chemical Society National Meeting & Exposition, August 20-24, 2017, Washington, DC. https://resolver.caltech.edu/CaltechAUTHORS:20180502-083335993

Chan, Garnet (2017) Condensed phase quantum chemistry. In: 254th American Chemical Society National Meeting & Exposition, August 20-24, 2017, Washington, DC. https://resolver.caltech.edu/CaltechAUTHORS:20170912-154857468

Kretchmer, Joshua and Chan, Garnet (2017) Fully quantum simulation of surface enhanced Raman scattering from real-time ab-initio methods. In: 254th American Chemical Society National Meeting & Exposition, August 20-24, 2017, Washington, DC. https://resolver.caltech.edu/CaltechAUTHORS:20170915-101014693

Chan, Garnet (2017) Quantum embedding for complex systems. In: 254th American Chemical Society National Meeting & Exposition, August 20-24, 2017, Washington, DC. https://resolver.caltech.edu/CaltechAUTHORS:20170913-074759020

Motta, Mario and Ceperley, David M. and Chan, Garnet Kin-Lic et al. (2017) Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods. Physical Review X, 7 (3). Art. No. 031059. ISSN 2160-3308. https://resolver.caltech.edu/CaltechAUTHORS:20170515-110107095

Sokolov, Alexander Yu. and Guo, Sheng and Ronca, Enrico et al. (2017) Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes. Journal of Chemical Physics, 146 (24). Art. No. 244102. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170628-073528583

Li, Zhendong and Chan, Garnet Kin-Lic (2017) Spin-projected matrix product states (SP-MPS): a versatile tool for strongly correlated systems. Journal of Chemical Theory and Computation, 13 (6). pp. 2681-2695. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20170419-123229120

Sokolov, Alexander and Chan, Garnet (2017) Multi-reference electron correlation with large active spaces from time-dependent perturbation theory with density matrix renormalization group. In: 253rd American Chemical Society National Meeting & Exposition, April 2-6, 2017, San Francisco, CA. https://resolver.caltech.edu/CaltechAUTHORS:20170503-145457336

Li, Zhendong and Guo, Sheng and Sokolov, Alexander et al. (2017) Reaching towards FeMoCo. In: 253rd American Chemical Society National Meeting & Exposition, 2-6 April 2017, San Francisco, CA. https://resolver.caltech.edu/CaltechAUTHORS:20170503-145744217

Sun, Chong and Chan, Garnet (2017) Finite Temperature Density Matrix Embedding Theory. In: APS March Meeting 2017, 13–1 March, 2017, New Orleans, LA. https://resolver.caltech.edu/CaltechAUTHORS:20170515-115731063

Ray, Ushnish and Chan, Garnet (2017) Density Matrix Embedding Theory for Symmetry Protected Topological Systems. In: APS March Meeting 2017, March 13–17, 2017, New Orleans, Louisiana. https://resolver.caltech.edu/CaltechAUTHORS:20170515-115341037

McClain, James and Sun, Qiming and Chan, Garnet Kin-Lic et al. (2017) Gaussian-based coupled-cluster theory for the ground state and band structure of solids. Journal of Chemical Theory and Computation, 13 (3). pp. 1209-1218. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20170127-173510923

Zheng, Bo-Xiao and Kretchmer, Joshua S. and Shi, Hao et al. (2017) Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver. Physical Review B, 95 (4). Art. No. 045103. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20170104-163030554

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