Search Results - "Bulik, Ireneusz W"

Can Single-Reference Coupled Cluster Theory Describe Static Correlation? by Bulik, Ireneusz W, Henderson, Thomas M, Scuseria, Gustavo E

“…While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems,…”
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Noncollinear density functional theory having proper invariance and local torque properties by Bulik, Ireneusz W., Scalmani, Giovanni, Frisch, Michael J., Scuseria, Gustavo E.

“…Noncollinear spins are among the most interesting features of magnetic materials, and their accurate description is a central goal of density functional theory…”
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Time-resolved photoluminescence spectroscopy for the detection of cysteine and other thiol containing amino acids in complex strongly autofluorescent media by Huang, Kewei, Bulik, Ireneusz W, Martí, Angel A

“…A thiol probe based on an iridium complex with long-lived photoluminescence was synthesized, which can be used for the detection of thiols even in the presence…”
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Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene by Zaleśny, Robert, Bulik, Ireneusz W, Bartkowiak, Wojciech, Luis, Josep M, Avramopoulos, Aggelos, Papadopoulos, Manthos G, Krawczyk, Przemysław

“…In this study we report on the electronic and vibrational (hyper)polarizabilities of donor-acceptor-substituted azobenzene. It is observed that both electronic…”
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Density matrix embedding from broken symmetry lattice mean fields by Bulik, Ireneusz W., Scuseria, Gustavo E., Dukelsky, Jorge

“…Several variants of the recently proposed density matrix embedding theory (DMET) [G. Knizia and G. K-L. Chan. Phys. Rev. Lett. 109.186404 (2012)…”
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Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms by LeBlanc, J. P. F., Antipov, Andrey E., Becca, Federico, Bulik, Ireneusz W., Chan, Garnet Kin-Lic, Chung, Chia-Min, Deng, Youjin, Ferrero, Michel, Henderson, Thomas M., Jiménez-Hoyos, Carlos A., Kozik, E., Liu, Xuan-Wen, Millis, Andrew J., Prokof’ev, N. V., Qin, Mingpu, Scuseria, Gustavo E., Shi, Hao, Svistunov, B. V., Tocchio, Luca F., Tupitsyn, I. S., White, Steven R., Zhang, Shiwei, Zheng, Bo-Xiao, Zhu, Zhenyue, Gull, Emanuel

“…Numerical results for ground-state and excited-state properties (energies, double occupancies, and Matsubara-axis self-energies) of the single-orbital Hubbard…”
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Fixed-Node, Importance-Sampling Diffusion Monte Carlo for Vibrational Structure with Accurate and Compact Trial States by Bulik, Ireneusz W, Frisch, Michael J, Vaccaro, Patrick H

“…We present a new approach to importance sampling in diffusion Monte–Carlo (DMC) simulations of vibrational excited states whereby the trial wave functions for…”
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Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities by Bulik, Ireneusz W., Zaleśny, Robert, Bartkowiak, Wojciech, Luis, Josep M., Kirtman, Bernard, Scuseria, Gustavo E., Avramopoulos, Aggelos, Reis, Heribert, Papadopoulos, Manthos G.

“…A set of exchange‐correlation functionals, including BLYP, PBE0, B3LYP, BHandHLYP, CAM‐B3LYP, LC‐BLYP, and HSE, has been used to determine static and dynamic…”
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Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions by Garza, Alejandro J., Bulik, Ireneusz W., Alencar, Ana G. Sousa, Sun, Jianwei, Perdew, John P., Scuseria, Gustavo E.

“…Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not…”
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Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions by Garza, Alejandro J., Bulik, Ireneusz W., Alencar, Ana G. Sousa, Sun, Jianwei, Perdew, John P., Scuseria, Gustavo E.

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Electron Correlation in Extended Systems via Quantum Embedding by Bulik, Ireneusz W

“…The pursuit of accurate and computationally efficient many-body tools capable of describing electron correlation is a major effort of the quantum chemistry…”
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Structural phase transitions of the metal oxide perovskites SrTiO sub(3), LaAlO sub(3), and LaTiO sub(3) studied with a screened hybrid functional by El-Mellouhi, Fedwa, Brothers, Edward N, Lucero, Melissa J, Bulik, Ireneusz W, Scuseria, Gustavo E

“…We have investigated the structural phase transitions of the transition metal oxide perovskites SrTiO sub(3), LaAlO sub(3), and LaTiO sub(3) using the screened…”
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Structural phase transitions of the metal oxide perovskites SrTiO 3 , LaAlO 3 , and LaTiO 3 studied with a screened hybrid functional by El-Mellouhi, Fedwa, Brothers, Edward N., Lucero, Melissa J., Bulik, Ireneusz W., Scuseria, Gustavo E.

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Semilocal exchange hole with an application to range-separation density functional by Tao, Jianmin, Bulik, Ireneusz W, Scuseria, Gustavo E

“…Exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional,…”
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Can single-reference coupled cluster theory describe static correlation? by Bulik, Ireneusz W, Henderson, Thomas M, Scuseria, Gustavo E

“…J. Chem. Theory Comput. 11, 3171 (2015) While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate…”
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Pair extended coupled cluster doubles by Henderson, Thomas M, Bulik, Ireneusz W, Scuseria, Gustavo E

“…J. Chem. Phys. 142, 214116 (2015) The accurate and efficient description of strongly correlated systems remains an important challenge for computational…”
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Electron correlation in solids via density embedding theory by Bulik, Ireneusz W, Chen, Weibing, Scuseria, Gustavo E

“…J. Chem. Phys. 141, 054113 (2014) Density matrix embedding theory (Phys. Rev. Lett. 109, 186404 (2012)) and density embedding theory ((Phys. Rev. B 89, 035140…”
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Density Matrix Embedding from Broken Symmetry Lattice Mean-Fields by Bulik, Ireneusz W, Scuseria, Gustavo E, Dukelsky, Jorge

“…Several variants of the recently proposed Density Matrix Embedding Theory (DMET) [G. Knizia and G. K-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)] are…”
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Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory by Scuseria, Gustavo E, Henderson, Thomas M, Bulik, Ireneusz W

“…We establish a formal connection between the particle-particle (pp) random phase approximation (RPA) and the ladder channel of the coupled cluster doubles…”
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Seniority-based coupled cluster theory by Henderson, Thomas M, Bulik, Ireneusz W, Stein, Tamar, Scuseria, Gustavo E

“…J. Chem. Phys. 141, 244104 (2014) Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while…”
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