Giovanni Li Manni

Start from localized orbitals in #OpenMolcas → run our GA → done! Ultra-compact, spin-adapted basis ready for compressed wave functions (warning: codes are available and may cause addiction 🚀!). Check it out: pubs.acs.org/doi/full/10.10…

Modeling strong electron correlation just got an upgrade. ⚛️🔥 In #ChemRxiv we introduce Stochastic-SplitGAS: a perturbation theory that handles massive active spaces. 🚀 Fe(II)-porphyrin, PNTM clusters’ spin ladders… we’ve got it covered! 👉 Link: doi.org/10.26434/chemr…

Spin-Adapted Electronic Structure Theory “rEvolution”. 🧬⚛️😎 Our #ChemRxiv, shows genetic algorithms compressing large wave functions, up to 114 electrons in nitrogenase’s P-cluster 👉 Read: doi.org/10.26434/chemR… #QuantumChemistry #SpinAdaptation #QuantumAnamorphosis #GUGA

Tragically, three-year-old Tymofii died in the hospital today. Seven-year-old Radyslav. Arina, who will forever be seven as well. Nine-year-old Herman. Fifteen-year-old Danylo. Fifteen-year-old Mykyta. Fifteen-year-old Alina. Kostiantyn, who will forever be sixteen. Nikita – seventeen. These are the children killed by a Russian ballistic missile strike on Kryvyi Rih. There were only a few minutes after the missile was launched from the enemy’s Taganrog area. Unfortunately, nine adults were also killed. My condolences to all the families and loved ones. The missile struck right at the ordinary street with residential buildings, a playground, shops, and a restaurant around. Sixty-two people were injured in the attack, including twelve children. Some of them are in critical condition, they are currently in the hospitals. Doctors are doing everything possible to save lives. In addition to that ballistic missile, the Russians launched attack drones against Kryvyi Rih yesterday during the rescue operation – in time of such grief for people. The drone attack injured seven people. One person was killed. There is simply no deeper level of cynicism, vileness, or hatred toward people than what Russia embodies today. It is critically important not to leave this Russian strike on civilians, on the city – every such strike – without a response from the world. Kryvyi Rih and all of Ukraine have already been supported by many yesterday and today. I am grateful for the principled stance of the foreign ministers of the Czech Republic, Finland, Lithuania, Latvia, Estonia, and Austria. I thank the High Representative of the European Union for Foreign Affairs and Security Policy for her position and support. We value the principled statements made by the Embassies of Japan, the United Kingdom, Switzerland, and Germany. Unfortunately, the response from the U.S. Embassy is surprisingly disappointing – such a strong country, such a strong people, and yet such a weak reaction. They are afraid to even say the word “Russian” when speaking about the missile that murdered children. Yes, the war must end. But to end it, we must not be afraid to call things by their names. We must not be afraid to pressure the one who continues this war and ignores all the world’s proposals to end it. We must pressure Russia – the one choosing to kill children instead of choosing a ceasefire. There must be additional sanctions against those who cannot exist without ballistic strikes on their neighboring nation. We must do everything in our capacity to save lives. And we have discussed this, in particular with the American side, the additional air defense systems supply to defend against precisely these types of missile attacks. We count on our agreements with the President of the United States, who promised to help find more Patriots. And we count on the strength of the world to overcome this evil – this war, this Russian aggression. Only through strength and coordinated action with partners can we stop the killing, save the lives of children, and establish lasting peace. I thank everyone who stands with Ukraine – from the very beginning of this war, and especially on such tragic days. Eternal memory to all our people whose lives were taken by Russian strikes.

[2409.17000] Ensemble density functional theory of ground and excited energy levels #compchem arxiv.org/abs/2409.17000

Eating delicious meat skewers with Ren WeiLuo and Lv Dingshun from ByteDance in Beijing's silicon valley! A great evening after a day of scientific discussions!😉 See you soon!

@mpifkf An enormous joy and honor to have worked with you for several years! And happy you will join our group next year! Looking forward to a fantastic 2025!!!

After 23 years, Birgit King is retiring from her position as administrative assistant of our institute management, spending her final year as a secretary for the Alavi department. Our team would like to express our gratitude for 23 fantastic years. We will miss you, Birgit!

What a blast the Faraday Discussions! Thanks Ali, George and the RSC team for organizing all this. Perfection!

At Sanibel, Florida, we left we the promise to meet again, drink some good wine and talk old and new science! Here we are... me, Manu Fromager at an excellent restaurant in Strasburg, France, at the heart of Europe! Thanks Manu for having me! 🙏 @TQPSchilling we deeply missed you

The Sanibel Symposium was fantastic! Great to catch up with so many other quantum chemists and meeting some for the first time in person! I hope we can stay in touch and collaborate.

This great preprint by PhD student Maru Song is informally called "quantum anamorphosis"; it discusses how symmetries can reduce the factorial scaling of permutation space, as we search for the best way to represent wave functions of magnetic systems. chemrxiv.org/engage/chemrxi…

Conferences are great for discovering friends and take new challenges in science! Thanks Don @TQPSchilling

Manu Fromager uses a flag to keep us safe while crossing the road at Sanibel Symposium, FL, with Don @TQPSchilling ! Thanks guys for the great science discussed.

What a pleasant time with you guys, @PiecuchPiotr & @quantofrancesco !

Fresh perspective on the electron correlation correlation @MCQST_cluster @MunichQuantum @LMU_Muenchen Well done @Ke_Liao_ and @DingLexin !!! arxiv.org/abs/2402.16841

2023 ends with an idea! On 2024 this idea will be fully operational and scalable within the #OpenMolcas Web! Toward a Stochastic Complete Active Space Second-Order Perturbation Theory | The Journal of Physical Chemistry A pubs.acs.org/doi/10.1021/ac…

Please RT: We are hiring! A #PhDposition in theoretical chemistry dedicated to #modelling of molecular #quantum bits is available. Full call (PDF) is behind this link: tinyurl.com/469tycau

In biology what is going on today would be called "autolysis" (self-distruction) and in many cases leads to necrosis 😁

Kudos to the corresponding authors @limannig, Ignacio Fdez. Galván and @RolandLindh for putting together such a nice paper from so many authors!