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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.
The content of this RSS Feed (c) The Royal Society of Chemistry




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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.
The content of this RSS Feed (c) The Royal Society of Chemistry




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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.
The content of this RSS Feed (c) The Royal Society of Chemistry




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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
The content of this RSS Feed (c) The Royal Society of Chemistry







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DNA TV Show: Terror threat in Delhi after Rohini blast? Police tighten security ahead of Diwali

Many revelations are being made in the investigation of this bomb blast. The connection of the blasts is also being linked to Khalistan.




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BRICS Summit Prelude: India and China move to defuse border tensions

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.




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DNA TV Show: What is BRICS currency? Is it possible to introduce it today?

There is a discussion about introducing BRICS currency so that trade between BRICS countries becomes easy.




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DNA TV Show: Sebi chief Madhabi Puri Buch to appear before PAC; what's on agenda?

The PAC has MPs from both the ruling party and the opposition. Congress leader KC Venugopal is the current chairman of the PAC.




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Need for a nuanced approach and realistic expectations from BRICS+

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).




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DNA TV Show: Congress' fresh allegations against SEBI chief Madhabi Puri Buch

Congress hit out at the NDA government at the Centre, claiming that it was 'protecting' the Sebi chief.




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DNA TV Show: Why RBI increasing gold reserves amid record high price of yellow metal

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.




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DNA TV Show: Public calls out celebrities' hypocrisy on Diwali pollution

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.




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How Biden's Lame-Duck Period Could Influence Policy Decisions After Choosing Not to Run in 2024

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.




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DNA TV Show: Why Pakistan worried about a Donald Trump presidency

Donald Trump won this time both in terms of popular votes and electoral college votes.




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Sanju Samson Birthday: Unique record held by Kerala cricketer in T20I that even MS Dhoni couldn't attain

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




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Nelson of all Nelsons in Cricket: Remembering South Africa 11/11, when they needed 111 runs at 11:11 am on 11/11/11

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"




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IPL 2025: CSK CEO breaks silence on rumours linking Rishabh Pant with Chennai Super Kings, says 'We discussed...'

Viswanathan said we had discussions with Ruturaj Gaikwad, MS Dhoni, and coach Stephen Fleming




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IND vs AUS: Gautam Gambhir confirms Jasprit Bumrah as India captain if Rohit Sharma misses Perth Test

The opening match is scheduled to begin on November 22 in Perth.




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Champions Trophy: PCB to seek clarity from ICC after BCCI refuses to send Indian team to Pakistan

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.




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Rashid Khan narrowly escapes serious head injury during AFG vs BAN, WATCH viral video

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.




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Pakistan Cricket looking to take BIG step on Champions Trophy issue, planning to...

India's refusal has led to growing speculation that the PCB may advise the Pakistani government to...




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Mohammed Shami to return to competitive cricket; star pacer set to play for...

Mohammed Shami set to return to competitive cricket after a hiatus of nearly a year through Bengal's Ranji Trophy match against Madhya Pradesh in Indore from Wednesday, announced Cricket Association of Bengal.




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KL Rahul sweats hard in Perth nets ahead of BGT series, WATCH video here

KL Rahul struggled to make an impact in the second unofficial Test between India A and Australia A, scoring just 4 and 10 in his two innings.




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Delhi continues to choke amid rising air pollution, AQI breaches 350...

At least a dozen stations recorded an Air Quality Index (AQI) of over 350, falling in the 'very poor' air category.




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Berjis Desai's crime thriller "Murder at the Racecourse" keeps you on the edge

Desai, a former journalist, is also a former racing steward and thoroughbred horse breeder, draws from his deep knowledge of the racing world and brings his signature storytelling style to craft a tale that combines authenticity with a Hitchcockian level of suspense.




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Manipur: 11 suspected militants killed in gunfight with security forces in Jiribam

This incident followed an earlier attack, where armed militants set multiple shops ablaze in the Borobekra subdivision of Jiribam district earlier in the day.




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Sustainability Takes Center Stage in US Manufacturing with Leader Viralsinh Solanki at the Forefront

Viralsinh, a visionary software developer and manufacturing expert, has introduced state-of-the-art technologies such as the manufacturing execution system (MES).




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Maharashtra Assembly Elections 2024: Nitin Gadkari makes big statement, says 'Congress distorted Constitution but...'

Union Minister Nitin Gadkari slammed the Congress for claiming the BJP will change the country's Constitution. The Maharashtra assembly polls will be held on November 20 and votes will be counted on November 23.




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Delhi reports record high chikungunya, malaria cases in 5 years

The number of chikungunya cases in 2020 stood at 111, in 2021, there were 89 cases, in 2022, 48 cases, and in 2023, 65 cases.




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Vadodara IOCL refinery fire: Death toll rises to 2; probe underway

Two persons -- Dhimant Makwana and Shailesh Makwana -- died in the fire. An IOCL official received injuries and was undergoing treatment at a private hospital, Jawahar Nagar police station inspector AB Mori said.




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J-K: Gunfight underway between security forces and terrorists in Bandipora

After suspicious activity was observed, the security forces challenged the terrorists, who fired at the forces. The firing was effectively retaliated, leading to the encounter.




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India's retail inflation rises to 6.21% in October amid higher food prices, breaches RBI's upper tolerance level

The consumer price index-based inflation was 4.87 per cent in October 2023.




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Donald Trump's second term worries Elon Musk's transgender daughter, says....

Wilson on Thursday announced her plans to leave America after Donald Trump reclaimed the US presidency. She said that she doesn't see a future in the country.




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How Trump's 'America First' policy opens doors for India's regional power

Trump's focus on 'America First' and domestic issues could make the US more isolated from other countries.




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Calculated Risk: Exploring Iran's motives behind alleged Donald Trump assassination plot

FBI Director Christopher Wray stated on Friday that the charges revealed Iran's ongoing bold attempts to go after US citizens.




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Won't have sex: US women vow to say no to sex and marriage as part of 4B protest, know what it is and why

American women are joining the 4B movement to protest rejecting sex, relationships, and childbirth as a form of resistance against...




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Mike Waltz, India caucus head, named Donald Trump's National Security Advisor

He has been a sharp critic of the chaotic US withdrawal from Afghanistan and has called on the US to hold accountable those who bear responsibility for the deaths of the 13 US service members at Abbey Gate and for "thousands of Americans and allies behind enemy lines."




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Amid threats of violent protests, Brampton Triveni temple cancels event

The authorities appologised to the community members, stating, "We apologize to all community members who were depending on the event. We are deeply saddened that Canadians now feel unsafe coming to Hindu Temples in Canada."




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Can Kamala Harris still become US President after losing election to Donald Trump? Know how it's possible

Some Democrats urge President Biden to step down so Kamala Harris despite losing to Trump to become the first...




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Maruti Suzuki launches new Dzire: Check price, features of Tata Tiago, Honda Amaze rival

The new Dzire will be available in three new colour options - Alluring Blue, Gallant Red, Nutmeg Brown, in addition to Arctic White, Splendid Silver, Bluish Black and Magma Grey colour options that are on offer.




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Stock prices vs company valuation: Is your stock worth it?

The stock market plays an important role in the financial system. Millions of Indians invest in the stock market every year, hoping to earn good returns on their investments. However, investing in stocks can be tricky, as stock prices do not always reflect the true value or worth of a company.




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Meet richest Indian in Canada who has Rs 17430 crore net worth, no match for Mukesh Ambani, Gautam Adani, he owns...

Meet the wealthiest Indian in Canada amassing a USD 2.1 billion net worth through his business and investment expertise.




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South Korean actor Song Jae-rim dies at 39 in Seoul apartment

Song Jae-rim was found dead in his apartment on November 12.




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Malayalam actor Siddique gets relief in rape case, Supreme Court extends interim protection from arrest

The Supreme Court bench passed the order after senior advocate Mukul Rohatgi, appearing for Siddique, said he had a bad throat and sought some time to argue the matter.




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Yaariyan actor Himansh Kohli ties the knot with mystery girl in Delhi temple, first wedding pics out

Himansh Kohli was previously in a relationship with singer Neha Kakkar, but they parted ways in December 2018 after dating for a year.




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Meet Dr Priti Challa, Kangana Ranaut film director Krish Jagarlamudi's second wife, she leads...

The 47-year-old is one of the most renowned gynaecologists and obstetricians in Hyderabad.




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'Will come and stay in your home...': Arvind Kejriwal addresses 'Janta ki Adalat' in Delhi

Days after tendering his resignation from the post of Chief Minister, AAP Supremo Arvind Kejriwal addressed 'Janta ki Adalat' in Delhi.