Computational and Quantum Chemistry

2022-06-04 23:29:18 Postdoc in theoretical tools for simulating photoinduced processes in complex molecular systems

Dear colleagues,
I would be grateful for your help drawing the attention of suitable candidates to an open two-year postdoctoral position in my group at the Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology, Sweden.

Topic: Development and application of theoretical tools for simulating photoinduced processes in complex molecular systems.

Application deadline: June 23, 2022

For further details on the position and how to apply, please visit:

https://www.kth.se/en/om/work-at-kth/lediga-jobb/what:job/jobID:512317/where:4/ Open / Comment

2022-06-04 01:39:39 Free Webinar Combining data mining and DFT to discover and predict functional organic materials

Dr Johnson will discuss his research which combined data mining with density functional theory (DFT) analysis of molecular properties to identify potential optical materials for terahertz light generation. Guided by these findings, four new THz-generating organic materials were synthesized and characterized, validating the in silico predictions.

https://register.gotowebinar.com/register/7313917686090812172?source=Email%20invite&utm_campaign=Community%20Science%20webinars%202022&utm_medium=email&_hsmi=215251373&_hsenc=p2ANqtz-_18q-HZoOIzEAh1ScRwWxJt3okoUaCnB2TitWBGegbIzAVWLmyp9aqCpbJI-tIApQgeJZJ4HSlFXDokw1XbSd7wbz9-A&utm_content=215066143&utm_source=hs_email Open / Comment

2022-06-03 16:18:07 Metallic five-membered ring pushes the boundaries of aromaticity
https://phys.org/news/2022-06-metallic-five-membered-boundaries-aromaticity.html Open / Comment

2022-06-03 16:05:34 BigDFT

Open source software for innovative research of materials and macro-molecular systems at the nanoscale.

BigDFT is an ab initio code based on Daubechies wavelets.

Such functions have features which make them a powerful and promising basis set for application in materials science. These are a compact support multiresolution basis, and form one of the few examples of systematic real space basis sets. They are an optimal basis for expanding localised information. The real space description they provide allows to build an efficient, clean method to treat systems in complex environments, like surfaces geometries or system with a net charge. The mathematical properties of the formalism are optimal to build a robust, highly optimised code, conceived for systems of few hundred atoms, with excellent efficiency on parallel computers

https://bigdft.org/ Open / Comment

2022-06-02 21:22:58 A simple and efficient CCSD(T)-F12 approximation

ABSTRACT
A new explicitly correlated CCSD(T)-F12 approximation is presented and tested for 23molecules and 15 chemical reactions. The F12 correction strongly improves the basis set convergence of correlation and reaction energies. Errors of the Hartree-Fock contributions are effectively removed by including MP2 single excitations into the auxiliary basis set. Using aug-cc-pVTZ basis sets the CCSD(T)-F12 calculations are more accurate and two orders of magnitude faster than standard CCSD(T)/aug-cc-pV5Z calculations.

https://aip.scitation.org/doi/10.1063/1.2817618 Open / Comment

2022-06-02 15:18:04

Open / Comment

2022-06-02 15:01:21 Postdoc/PhD in CALPHAD-integrated phase-field simulation, 3 years, fully-funded, Berlin

The project is on developing microstructure defects engineering concept using meso-scale approaches; You can read more and apply here:

https://www.bam.de/umantis/EN/1229.html Open / Comment

2022-06-01 16:46:36 Open Access - Electronic densities and valence bond wave functions

Valence bond (VB) wave functions are studied from the density point of view. The density is plotted as a difference with the quasi-state built on the same orbitals. The densities of the components of the VB wave function are also shown. The breathing orbital effect leads to small modifications of the density. It is shown that while the densities of ionic and covalent components are the same, their coupling ends-up in modifications of the electronic density.

https://aip.scitation.org/doi/full/10.1063/5.0094554 Open / Comment

2022-06-01 15:30:17 Two PhD positions in theoretical/computational chemistry/physics - Doctoral School of Exact and Natural Sciences, NCU, Toruń, Poland

Two fully-funded 4-year PhD positions (starting on October 1, 2022) are available in the Doctoral School of Exact and Natural Sciences at Nicolaus Copernicus University in Toruń, Poland (https://www.umk.pl/en/). The successful candidate will work in the Computational Electronic Structure Theory group driven by prof. Ireneusz Grabowski (ig@fizyka.umk.pl) and dr Szymon Śmiga (szsmiga@fizyka.umk.pl). Available projects:

+ Quantum chemistry in two dimensions (short description here https://www.phd.umk.pl/panel/wp-content/uploads/prof.-Grabowski_projekt1_www.pdf)

+ Ab initio DFT – practical tool for computational chemistry (short description here https://www.phd.umk.pl/panel/wp-content/uploads/prof.-Grabowski_projekt2_www.pdf)

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Requirements:

+ Master's degree in Physics or Chemistry

+ Excellent proficiency in spoken and written English

+ The selected candidate should be motivated, open-minded, highly dynamic, and capable of working in a team

Other desirable skills:

+ Experience in molecular electronic simulation codes

+ Experiences in DFT and WFT calculations, or/and Machine learning

+ Programming skills (Fortran or C as well as Python)

What we offer:

+ The successful candidate will work in an active international research environment (Poland, Italy, India).

+ The scholarship system (see the website)

+ Travel and conference grants

+ Work in a friendly environment with a young, multinational group

How do you apply?

+ Interested candidates should send ASAP a cover letter with their Curriculum Vitae directly to dr Szymon Śmiga with a copy to prof. Ireneusz Grabowski.

+ Prepare all necessary documents for the Doctoral School of Exact and Natural Sciences application. Click here [ https://www.phd.umk.pl/panel/wp-content/uploads/Recruitment-in-a-nutshell-2022.pdf ] to see the list of documents that must be submitted in order to participate in the recruitment process.

Important! Admission to PhD School will take place between 15-26.06.2022.
For more info: https://www.phd.umk.pl/en/ast/recruitment/ Open / Comment

2022-05-30 14:27:04 Open Access

Artificial intelligence-enhanced quantum chemical method with broad applicability

High-level quantum mechanical (QM) calculations are indispensable for accurate explanation of natural phenomena on the atomistic level. Their staggering computational cost, however, poses great limitations, which luckily can be lifted to a great extent by exploiting advances in artificial intelligence (AI). Here we introduce the general-purpose, highly transferable artificial intelligence–quantum mechanical method 1 (AIQM1). It approaches the accuracy of the gold-standard coupled cluster QM method with high computational speed of the approximate low-level semiempirical QM methods for the neutral, closed-shell species in the ground state. AIQM1 can provide accurate ground-state energies for diverse organic compounds as well as geometries for even challenging systems such as large conjugated compounds (fullerene C60) close to experiment. This opens an opportunity to investigate chemical compounds with previously unattainable speed and accuracy as we demonstrate by determining geometries of polyyne molecules—the task difficult for both experiment and theory. Noteworthy, our method’s accuracy is also good for ions and excited-state properties, although the neural network part of AIQM1 was never fitted to these properties.

https://www.nature.com/articles/s41467-021-27340-2 Open / Comment