ELFT HÍRADÓ

[Dr. Dóra Balázs <dora.balazs AT ttk.bme.hu>]

                         MEGHÍVÓ








     a Szilárd Leó-Kollokvium előadására:


                   Kállay Mihály
                        (BME)




"Cost-effective explicitly correlated coupled-cluster approaches"



Kivonat: If accurate results are desired in quantum chemistry, the 
coupled-cluster (CC) approach is the method of choice. The accuracy provided 
by the most successful CC approach, the CC singles, doubles, and perturbative 
triples [CCSD(T)] method, is adequate for most chemical applications, and it 
is often referred to as the “gold standard” of quantum chemistry. Besides the 
level of correlation, the other factor seriously limiting the accuracy of 
computational results is the quality of the atomic orbital basis set. Large 
basis sets including functions of high angular momentum are required to 
reduce the error stemming from the incompleteness of the basis below an 
acceptable magnitude. A partial solution to this problem is offered by 
explicitly correlated approaches, which are based on wave functions that 
explicitly contain the interelectronic distances thereby significantly 
reducing the basis set requirements. Unfortunately, calculations with 
explicitly correlated CCSD(T) are still relatively time consuming. Recently, 
we have developed a reduced-cost explicitly correlated CCSD(T) approach that 
is as accurate as the parent method. The approach is based on 
well-established data compression techniques, which were also successfully 
utilized to speed up conventional CC methods. The approach significantly 
extends the scope of explicitly correlated CCSD(T) and enables the accurate 
solution of the electronic Schrödinger equation for a couple of dozens of 
atoms.





Helye: BME Fizikai Intézet, Fizika Tanszék
Budafoki út 8. F-épület, 2. emelet, 13-as terem

Ideje: 2023. május 30. (kedd), 14:30.
Kapunyitás 14:15-től.
Program: http://physics.bme.hu/kollokvium


Minden érdeklődőt szívesen látunk!




Dóra Balázs és Zaránd Gergely