Hi,


I have two funded positions for PhD students at the University of Helsinki,
Finland, as part of the national Doctoral Education Pilot
https://www.helsinki.fi/en/research/doctoral-school/doctoral-education-pilot

Please feel free to distribute this advertisement to your students and
collaborators. The timeline is quite strict - the application deadline is in a
few weeks on April 22 - and the application period has already begun.

Susi

Description:

Do you have a master’s degree in mathematics, physics, theoretical physics, or
theoretical chemistry? Are you interested in working on state-of-the-art
computational tools for quantum chemistry on classical and quantum computers? Do
you have a solid background in many-body quantum mechanics and programming
experience? Join the Susi Lehtola group at the Department of Chemistry. The
Lehtola group develops open source software for quantum chemistry. The interests
of the group are manifold, and the group is active in various international and
interdisciplinary collaborations combining aspects of chemistry, physics, and
applied mathematics. Previous knowledge of chemistry, computer science, C++,
batch computing on computer clusters (SLURM), and version control with git are
bonuses—especially if you have previously worked with quantum chemistry programs
on a low level.


Project 1: Numerical atomic orbital basis sets for quantum chemistry on
quantum computers

The structure and properties of matter can be modeled on a computer by solving
the Schrödinger equation for the electrons. To allow a solution on a computer,
the equations must first be discretized. The traditional way to discretize the
electronic one-particle states also known as orbitals in quantum chemistry is to
use a linear combination of atom-centered Gaussian functions. However, they are
a poor choice for heavy atoms, leading to increased computational cost and large
discretization errors.

This project explores the alternative avenue of a linear combination of
numerical atomic orbitals (NAOs), which are obtained as the numerically exact
solution to the Schrödinger equation of the noninteracting atom, or a model of
an interacting atom. NAOs afford a lower level of truncation error than
Gaussians, even with a lower computational cost, and they are a promising avenue
for quantum chemistry applications on both classical and quantum computers:
smaller orbital spaces will suffice than those required in the presently-used
alternatives [Int. J. Quantum Chem. 119, e25968 (2019)].

The project begins by determining reliable reference energies with
state-of-the-art fully numerical methods. Fully numerical methods have recently
become tractable for reasonably sized systems, and you will start out by
collecting databases of highly accurate wave functions that can also be used to
determine NAO basis sets [Electron. Struct. 6, 015015 (2024)].

At a later stage, you will participate in the generation and benchmarking of
accurate numerical NAO basis sets, following established methodologies for NAO
and Gaussian basis sets. These techniques will be included in new modular
software based on fully reusable software components [J. Chem. Phys. 159, 180901
(2023)].


Project 2: Models of nuclear quantum effects for drug development

Chemical processes that involve the movement of protons (e.g. keto-enol
tautomerism) exhibit strong nuclear quantum effects: the balance of the process
can be significantly affected by changing some of the affected protons to
deuterons. Recently, there is arising interest in the pharmaceutical industry to
use these nuclear quantum effects to tailor the potency, safety, and stability
of drug molecules, but existing computational methods are not sufficiently
reliable for these effects.

This project pursues improved modeling of nuclear quantum effects on both
classical and quantum computers to enable efficient in silico design of
deuterated drug molecules. The aim is to develop fully reusable open source
software components [J. Chem. Phys. 159, 180901 (2023)] for performing
computationally efficient many-body quantum chemical calculations, following the
established ladder of quantum chemical methods (Hartree-Fock, density functional
theory, Møller-Plesset perturbation theory, configuration interaction theory,
and coupled-cluster theory). Previous experience with many-body methods is
highly beneficial to this project.

In addition to participating to method development, you are expected to apply
the newly developed programs to performing calculations of proton transfer in
pharmaceutical and atmospheric chemical applications in collaboration with
partners at the University of Helsinki and elsewhere.
-- 
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Mr. Susi Lehtola, PhD             Academy of Finland research fellow
[log in to unmask]          Associate professor, computational chemistry
http://susilehtola.github.io/     University of Helsinki, Finland
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Susi Lehtola, FT                  akatemiatutkija
[log in to unmask]          dosentti, laskennallinen kemia
http://susilehtola.github.io/     Helsingin yliopisto
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