science and technology

TBC - Concluding remarks

Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00174E, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Andrew Cooper
TBC
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science and technology

Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory

Faraday Discuss., 2024, 254,628-640
DOI: 10.1039/D4FD00041B, Paper
Open Access
Hong-Zhou Ye, Timothy C. Berkelbach
Local correlation allows accurate periodic CCSD(T) calculations to be efficiently performed for molecules on realistic surfaces with large basis sets, yielding accurate adsorption energies and vibrational frequencies.
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science and technology

Challenges with relativistic GW calculations in solids and molecules

Faraday Discuss., 2024, 254,216-238
DOI: 10.1039/D4FD00043A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Gaurav Harsha, Vibin Abraham, Dominika Zgid
Accurate electronic-structure calculations for molecules and solids with heavy elements require an interplay of electronic correlations and relativistic effects. However, this tedious task poses problems for the existing quantum chemistry machinery.
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science and technology

Gaussian processes for finite size extrapolation of many-body simulations

Faraday Discuss., 2024, 254,500-528
DOI: 10.1039/D4FD00051J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Edgar Josué Landinez Borda, Kenneth O. Berard, Annette Lopez, Brenda Rubenstein
We employ Gaussian processes to more accurately and efficiently extrapolate many-body simulations to their thermodynamic limit.
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science and technology

Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method

Faraday Discuss., 2024, 254,315-331
DOI: 10.1039/D4FD00033A, Paper
Diata Traore, Julien Toulouse, Emmanuel Giner
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys., 158, 234107 (2023)].
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science and technology

Classification and quantitative characterisation of the excited states of π-conjugated diradicals

Faraday Discuss., 2024, 254,107-129
DOI: 10.1039/D4FD00055B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Lujo Matasović, Hugo Bronstein, Richard H. Friend, Felix Plasser
A detailed classification scheme for the excited states of diradicals is presented highlighting the connections between the states of closed-shell and open-shell molecules.
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science and technology

Rapidly convergent quantum Monte Carlo using a Chebyshev projector

Faraday Discuss., 2024, 254,429-450
DOI: 10.1039/D4FD00035H, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Zijun Zhao, Maria-Andreea Filip, Alex J. W. Thom
We present a series of algorithmic changes that can be used to accelerate the MR-CCMC algorithm in particular and QMC algorithms in general.
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science and technology

Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions

Faraday Discuss., 2024, 254,542-569
DOI: 10.1039/D4FD00062E, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Kemal Atalar, Yannic Rath, Rachel Crespo-Otero, George H. Booth
Efficient multi-state interpolation of many-body wavefunctions enables rigorous nonadiabatic molecular dynamics with analytical forces and nonadiabatic coupling vectors.
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science and technology

Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz

Faraday Discuss., 2024, 254,359-381
DOI: 10.1039/D4FD00060A, Paper
Open Access
Kalman Szenes, Maximilian Mörchen, Paul Fischill, Markus Reiher
We present a discussion of explicit correlation approaches which address the nagging problem of dealing with static and dynamic electron correlation in multi-configurational active-space approaches.
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science and technology

Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage

Faraday Discuss., 2024, 254,11-52
DOI: 10.1039/D4FD00141A, Paper
Open Access
Garnet Kin-Lic Chan
We describe the problems of quantum chemistry, the intuition behind classical heuristic methods used to solve them, a conjectured form of the classical complexity of quantum chemistry problems, and the subsequent opportunities for quantum advantage.
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science and technology

Tiled unitary product states for strongly correlated Hamiltonians

Faraday Discuss., 2024, 254,157-169
DOI: 10.1039/D4FD00064A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Hugh G. A. Burton
Numerical results demonstrate that highly accurate energies can be achieved with a compact quantum-compatible ansatz for both weak and strong correlation in the Hubbard model, and the repulsive pairing Hamiltonian.
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science and technology

Restoring translational symmetry in periodic all-orbital dynamical mean-field theory simulations

Faraday Discuss., 2024, 254,641-652
DOI: 10.1039/D4FD00068D, Paper
Open Access
Jiachen Li, Tianyu Zhu
The use of overlapping atom-centered impurity fragments in recently-developed ab initio all-orbital DMFT, where all local orbitals within the impurity are treated with high-level quantum chemistry impurity solvers, is investigated.
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science and technology

CO adsorption on Pt(111) studied by periodic coupled cluster theory

Faraday Discuss., 2024, 254,586-597
DOI: 10.1039/D4FD00085D, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Johanna P. Carbone, Andreas Irmler, Alejandro Gallo, Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd, Andreas Grüneis
Application of periodic coupled-cluster theory for CO adsorption energies on the Pt(111) surface. The adsorption energy at the top site is mainly electrostatic, while at the fcc site it is correlation-based. This difference might account for the challenges DFT faces with the CO puzzle.
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science and technology

Introducing electron correlation in solid-state calculations for superconducting states

Faraday Discuss., 2024, 254,598-611
DOI: 10.1039/D4FD00073K, Paper
Wilver A. Muriel, Trinidad Novoa, Carlos Cárdenas, Julia Contreras-García
The superconducting electron localization can be obtained from a common solid-state calculation, where correlation is introduced as a redistribution of electrons around the Fermi level. This is applied to two typical superconductors, H3S and LaH10.
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science and technology

Preface

Faraday Discuss., 2024, 254,9-10
DOI: 10.1039/D4FD90033B, Editorial
George H. Booth, Ali Alavi
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science and technology

Multi-reference coupled cluster theory using the normal ordered exponential ansatz

Faraday Discuss., 2024, 254,170-190
DOI: 10.1039/D4FD00044G, Paper
Alexander D. Gunasekera, Nicholas Lee, David P. Tew
We examine Lindgren's normal-ordered exponential ansatz to correlate specific spin states using spin-free excitation operators, with the aid of automatic equation generation software.
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science and technology

Novel perturbative and variational methods for stronger correlations: general discussion

Faraday Discuss., 2024, 254,191-215
DOI: 10.1039/D4FD90041C, Discussion
Vibin Abraham, Kemal Atalar, Kenneth O. Berard, George H. Booth, Hugh G. A. Burton, Garnet K.-L. Chan, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Alexander Gunasekera, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Pierre-François Loos, Erika Magnusson, Nicholas J. Mayhall, Carlos Mejuto-Zaera, Frank Neese, Verena A. Neufeld, Pinkie Ntola, Felix Plasser, Visagan Ravindran, Christian Schilling, Gustavo Scuseria, James Shee, Benjamin X. Shi, David P. Tew, Alex J. W. Thom, Zikuan Wang, Dominika Zgid
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science and technology

Concluding remarks

Faraday Discuss., 2024, 254,708-717
DOI: 10.1039/D4FD00152D, Paper
Open Access
Francesco A. Evangelista
A summary of the research themes covered during the 2024 Faraday Discussion on Correlated electronic structure and the author’s perspective on the challenges and open frontiers of the field.
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science and technology

Stochastic and low-scaling techniques/extended systems: general discussion

Faraday Discuss., 2024, 254,570-585
DOI: 10.1039/D4FD90043J, Discussion
Ali Alavi, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Ji Chen, Don Danilov, Werner Dobrautz, Francesco A. Evangelista, Gaurav Harsha, Venkat Kapil, Ke Liao, Pierre-François Loos, Krishna Reddy Nandipati, Felix Plasser, Andrew W. Prentice, Markus Reiher, Brenda Rubenstein, Benjamin Xu Shi, Alex J. W. Thom, Zikuan Wang, Carlos Mejuto-Zaera, Dominika Zgid, Martijn A. Zwijnenburg
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science and technology

Correlation in extended systems: general discussion

Faraday Discuss., 2024, 254,682-707
DOI: 10.1039/D4FD90044H, Discussion
Ali Alavi, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Garnet Kin-Lic Chan, Francesco A. Evangelista, Tamar Goldzak, Andreas Grüneis, Gaurav Harsha, Venkat Kapil, Peter Knowles, Marie-Bernadette Lepetit, Julia Liebert, Arman Nejad, Verena A. Neufeld, Trinidad Novoa, Katarzyna Pernal, Felix Plasser, Umatur Rehman, Benjamin X. Shi, David P. Tew, Zikuan Wang, Carlos Mejuto-Zaera, Dominika Zgid, Andrew Zhu, Tianyu Zhu, Martijn A. Zwijnenburg
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science and technology

Stochastic and low-scaling techniques: general discussion

Faraday Discuss., 2024, 254,451-499
DOI: 10.1039/D4FD90042A, Discussion
Ali Alavi, Marcus Allen, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Hugh G. A. Burton, Garnet Kin-Lic Chan, Luca Craciunescu, Don Danilov, Werner Dobrautz, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Gabriel Greene-Diniz, Andreas Grüneis, Yang Guo, Gaurav Harsha, Basil Ibrahim, Venkat Kapil, Daniel Kats, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Giovanni Li Manni, Pierre-François Loos, Erika Magnusson, Antoine Marie, Carlos Mejuto-Zaera, Frank Neese, Arman Nejad, Verena A. Neufeld, Katarzyna Pernal, Felix Plasser, Andrew W. Prentice, Visagan Ravindran, Umatur Rehman, Markus Reiher, Christian Schilling, Gustavo Scuseria, James Shee, Benjamin X. Shi, Kalman Szenes, David P. Tew, Alex J. W. Thom, Zikuan Wang, Dominika Zgid, Andrew Zhu, Martijn A. Zwijnenburg
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