science and technology TBC - Concluding remarks By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00174E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Andrew CooperTBCThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,628-640DOI: 10.1039/D4FD00041B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Hong-Zhou Ye, Timothy C. BerkelbachLocal 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Challenges with relativistic GW calculations in solids and molecules By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,216-238DOI: 10.1039/D4FD00043A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Gaurav Harsha, Vibin Abraham, Dominika ZgidAccurate 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Gaussian processes for finite size extrapolation of many-body simulations By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,500-528DOI: 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 RubensteinWe employ Gaussian processes to more accurately and efficiently extrapolate many-body simulations to their thermodynamic limit.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,315-331DOI: 10.1039/D4FD00033A, PaperDiata Traore, Julien Toulouse, Emmanuel GinerWe 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)].The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Classification and quantitative characterisation of the excited states of π-conjugated diradicals By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,107-129DOI: 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 PlasserA detailed classification scheme for the excited states of diradicals is presented highlighting the connections between the states of closed-shell and open-shell molecules.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Rapidly convergent quantum Monte Carlo using a Chebyshev projector By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,429-450DOI: 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. ThomWe present a series of algorithmic changes that can be used to accelerate the MR-CCMC algorithm in particular and QMC algorithms in general.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,542-569DOI: 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. BoothEfficient multi-state interpolation of many-body wavefunctions enables rigorous nonadiabatic molecular dynamics with analytical forces and nonadiabatic coupling vectors.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,359-381DOI: 10.1039/D4FD00060A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Kalman Szenes, Maximilian Mörchen, Paul Fischill, Markus ReiherWe 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,11-52DOI: 10.1039/D4FD00141A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Garnet Kin-Lic ChanWe 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Tiled unitary product states for strongly correlated Hamiltonians By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,157-169DOI: 10.1039/D4FD00064A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hugh G. A. BurtonNumerical 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Restoring translational symmetry in periodic all-orbital dynamical mean-field theory simulations By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,641-652DOI: 10.1039/D4FD00068D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Jiachen Li, Tianyu ZhuThe 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology CO adsorption on Pt(111) studied by periodic coupled cluster theory By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,586-597DOI: 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 GrüneisApplication 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Introducing electron correlation in solid-state calculations for superconducting states By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,598-611DOI: 10.1039/D4FD00073K, PaperWilver A. Muriel, Trinidad Novoa, Carlos Cárdenas, Julia Contreras-GarcíaThe 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Preface By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,9-10DOI: 10.1039/D4FD90033B, EditorialGeorge H. Booth, Ali AlaviThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Multi-reference coupled cluster theory using the normal ordered exponential ansatz By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,170-190DOI: 10.1039/D4FD00044G, PaperAlexander D. Gunasekera, Nicholas Lee, David P. TewWe 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Novel perturbative and variational methods for stronger correlations: general discussion By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,191-215DOI: 10.1039/D4FD90041C, DiscussionVibin 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 ZgidThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Concluding remarks By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,708-717DOI: 10.1039/D4FD00152D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Francesco A. EvangelistaA 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Stochastic and low-scaling techniques/extended systems: general discussion By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,570-585DOI: 10.1039/D4FD90043J, DiscussionAli 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. ZwijnenburgThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Correlation in extended systems: general discussion By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,682-707DOI: 10.1039/D4FD90044H, DiscussionAli 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. ZwijnenburgThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology Stochastic and low-scaling techniques: general discussion By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,451-499DOI: 10.1039/D4FD90042A, DiscussionAli 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. ZwijnenburgThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
science and technology DNA TV Show: Terror threat in Delhi after Rohini blast? Police tighten security ahead of Diwali By www.dnaindia.com Published On :: Mon, 21 Oct 2024 18:23:38 GMT Many revelations are being made in the investigation of this bomb blast. The connection of the blasts is also being linked to Khalistan. Full Article Analysis
science and technology BRICS Summit Prelude: India and China move to defuse border tensions By www.dnaindia.com Published On :: Tue, 22 Oct 2024 05:46:00 GMT India and China share a disputed border that stretches 3,440 km (2,100 miles) and remains poorly defined. Natural features, such as rivers, lakes and snow-covered areas, cause the border to shift at times, bringing soldiers from both sides into direct contact and increasing the chance of conflict. Full Article Analysis
science and technology DNA TV Show: What is BRICS currency? Is it possible to introduce it today? By www.dnaindia.com Published On :: Tue, 22 Oct 2024 18:07:15 GMT There is a discussion about introducing BRICS currency so that trade between BRICS countries becomes easy. Full Article Analysis
science and technology DNA TV Show: Sebi chief Madhabi Puri Buch to appear before PAC; what's on agenda? By www.dnaindia.com Published On :: Wed, 23 Oct 2024 18:21:51 GMT The PAC has MPs from both the ruling party and the opposition. Congress leader KC Venugopal is the current chairman of the PAC. Full Article Analysis
science and technology DNA TV Show: Congress not to contest UP by-polls, lends 'unconditionally' support to SP By www.dnaindia.com Published On :: Thu, 24 Oct 2024 18:16:51 GMT Samajwadi Party has announced its candidates for all nine seats for the November 13 Uttar Pradesh Assembly bypolls. Full Article Analysis
science and technology Need for a nuanced approach and realistic expectations from BRICS+ By www.dnaindia.com Published On :: Fri, 25 Oct 2024 07:27:00 GMT PM Modi met with Chinese President Xi Jinping on the sidelines of the BRICS+ Summit. This was the first meeting between Modi and Xi after the military standoff between both countries in Galwan in 2020 (the previous one being in Mahabalipuram in 2019). Full Article Analysis
science and technology DNA TV Show: Lawrence Bishnoi, big revelation behind the code name `Guruji' By www.dnaindia.com Published On :: Fri, 25 Oct 2024 17:45:00 GMT By portraying himself as a religious person, is he attempting to distract attention from his criminal background? Full Article Analysis
science and technology DNA TV Show: Baba Bageshwar calls for Hindu unity on Social Media By www.dnaindia.com Published On :: Sat, 26 Oct 2024 17:31:00 GMT Baba Bageshwar's message asks for a similar expression in the digital world by adding "Hindu" to social media names. Full Article Analysis
science and technology DNA TV Show: Lok Sabha MP Pappu Yadav claims threat by Lawrence Bishnoi, seeks protection from MHA By www.dnaindia.com Published On :: Mon, 28 Oct 2024 18:28:28 GMT It is claimed that MP Pappu Yadav has been threatened by not one but two gangsters and both have claimed to be associated with Lawrence Bishnoi. Full Article Analysis
science and technology DNA TV Show: Congress' fresh allegations against SEBI chief Madhabi Puri Buch By www.dnaindia.com Published On :: Tue, 29 Oct 2024 18:01:18 GMT Congress hit out at the NDA government at the Centre, claiming that it was 'protecting' the Sebi chief. Full Article Analysis
science and technology DNA TV Show: Why RBI increasing gold reserves amid record high price of yellow metal By www.dnaindia.com Published On :: Wed, 30 Oct 2024 17:50:32 GMT By the end of September, the RBI had a total of 855 tonnes of gold, of which 510.5 tonnes were kept safe within India. Full Article Analysis
science and technology DNA TV Show: Public calls out celebrities' hypocrisy on Diwali pollution By www.dnaindia.com Published On :: Fri, 01 Nov 2024 17:26:00 GMT Many well-known figures have taken to their platforms to condemn fireworks, emphasizing the harmful effects on air quality and the anxiety caused to pets and wildlife. Full Article Analysis
science and technology DNA TV Show: Hindus in Bangladesh unite against fundamentalism By www.dnaindia.com Published On :: Sat, 02 Nov 2024 17:44:00 GMT The protests included men, women, and children, many of whom dressed like Mahant Chinmay Krishna Das to show their support. Full Article Analysis
science and technology DNA TV Show: Why Election Commission changed Assembly by-elections' dates By www.dnaindia.com Published On :: Mon, 04 Nov 2024 18:12:00 GMT SP chief Akhilesh Yadav alleged the postponement was an old trick of the BJP to avoid losing elections. Full Article Analysis
science and technology DNA TV Show: How US Presidential election results may impact the world By www.dnaindia.com Published On :: Tue, 05 Nov 2024 18:24:00 GMT The campaigns of both Harris and former President Donald Trump are fighting for every vote. Full Article Analysis
science and technology DNA TV Show: How did Donald Trump win US elections despite his several controversies? By www.dnaindia.com Published On :: Wed, 06 Nov 2024 18:07:16 GMT This is the first time in the history of the US since 1892 that someone has won the election again after a gap of four years. Full Article Analysis
science and technology How Biden's Lame-Duck Period Could Influence Policy Decisions After Choosing Not to Run in 2024 By www.dnaindia.com Published On :: Thu, 07 Nov 2024 14:57:50 GMT Joe Biden no longer needs to be concerned about how his actions may affect Kamala Harris's chances, as she is no longer in the race. Full Article Analysis
science and technology DNA TV Show: Why Pakistan worried about a Donald Trump presidency By www.dnaindia.com Published On :: Thu, 07 Nov 2024 17:56:34 GMT Donald Trump won this time both in terms of popular votes and electoral college votes. Full Article Analysis
science and technology DNA TV Show: Why thousands of aspirants protested against UPPSC in Prayagraj By www.dnaindia.com Published On :: Mon, 11 Nov 2024 18:03:00 GMT For the first time, the UPPSC has scheduled UP PCS and RO/ARO examinations in two days. Full Article Analysis
science and technology Sanju Samson Birthday: Unique record held by Kerala cricketer in T20I that even MS Dhoni couldn't attain By www.dnaindia.com Published On :: Mon, 11 Nov 2024 05:56:00 GMT Samson's journey has not been easy. New T20 captain Suryakumar Yadav and head coach Gautam Gambhir gave him confidence after a disappointing tour of Sri Lanka earlier this year when he struggled with form Full Article Sports Cricket
science and technology Nelson of all Nelsons in Cricket: Remembering South Africa 11/11, when they needed 111 runs at 11:11 am on 11/11/11 By www.dnaindia.com Published On :: Mon, 11 Nov 2024 08:09:00 GMT Umpire Ian Gould humorously suggested that players and fans stand on one leg for a minute to honour what has been dubbed "the Nelson of all Nelsons" Full Article Sports Cricket
science and technology IPL 2025: CSK CEO breaks silence on rumours linking Rishabh Pant with Chennai Super Kings, says 'We discussed...' By www.dnaindia.com Published On :: Mon, 11 Nov 2024 08:26:00 GMT Viswanathan said we had discussions with Ruturaj Gaikwad, MS Dhoni, and coach Stephen Fleming Full Article Sports Cricket
science and technology 6,6,6,6,6,4,4,4,4,4: Shubman Gill's MASSIVE 268 runs in Ranji against... By www.dnaindia.com Published On :: Mon, 11 Nov 2024 09:41:00 GMT All eyes will be on Gill as he prepares for the upcoming Border-Gavaskar Trophy series against Australia, beginning November 22 Full Article Sports
science and technology IND vs AUS: Gautam Gambhir confirms Jasprit Bumrah as India captain if Rohit Sharma misses Perth Test By www.dnaindia.com Published On :: Mon, 11 Nov 2024 10:03:00 GMT The opening match is scheduled to begin on November 22 in Perth. Full Article Sports Cricket
science and technology IND vs SA: Varun Chakravarthy takes 5-wicket-haul but enters THIS unwanted record in 2nd T20I By www.dnaindia.com Published On :: Mon, 11 Nov 2024 13:49:00 GMT South Africa on Sunday secured a three-wicket win against India in the second T20I to level the series 1-1. Full Article Sports Cricket
science and technology KL Rahul breaks silence on LSG exit in IPL, says, 'I wanted to go...' By www.dnaindia.com Published On :: Mon, 11 Nov 2024 14:20:00 GMT Rahul made 1410 runs, making him the team's leading run-getter in three seasons, before not being retained by the Lucknow Super Giants ahead of the 2025 season. Full Article Sports Cricket
science and technology Champions Trophy: PCB to seek clarity from ICC after BCCI refuses to send Indian team to Pakistan By www.dnaindia.com Published On :: Mon, 11 Nov 2024 15:15:00 GMT The PCB was told by the ICC that BCCI won't send its team to Pakistan after the decision was communicated to the world governing body. Full Article Sports Cricket
science and technology Rashid Khan narrowly escapes serious head injury during AFG vs BAN, WATCH viral video By www.dnaindia.com Published On :: Mon, 11 Nov 2024 17:48:00 GMT The incident involving Rashid Khan and Rahmanullah Gurbaz occurred during the third ODI between Afghanistan and Bangladesh at Sharjah Cricket Stadium on Monday, November 11. Full Article Sports
science and technology 'He will play his last game in...': CSK CEO provides massive update on MS Dhoni's IPL future By www.dnaindia.com Published On :: Tue, 12 Nov 2024 00:44:59 GMT Dhoni is all set to play his 18th season of the marquee tournament after being retained by his franchise under the 'uncapped player category.' Full Article Sports Cricket