PROJECTS

Bachelor / master / postdoc projects (VV & MK)

The Division of Computational Chemistry, also known as Theoretical Chemistry, offers a range of bachelor and master projects centred around the computational code MOLCAS (https://www.molcas.org). MOLCAS, a leading software in Quantum Chemistry, is utilised worldwide by over 300 universities. These projects focus on enhancing or developing new features within MOLCAS and do not necessitate advanced knowledge of quantum chemistry.

  1. Parallelization with GPU Integration

    Motivation: Enhancing MOLCAS’s parallel execution efficiency is crucial for accelerating computations, especially for complex systems. Benchmarking with different Linear Algebra libraries and integrating GPU parallelization can significantly improve performance.

    Project Description: The project involves benchmarking MOLCAS with various Linear Algebra libraries (BLAS/LAPACK), identifying bottlenecks, and implementing GPU parallelization to enhance parallel execution.

    Requirements: Knowledge of parallel programming, FORTRAN/C.

  2.  Optimization of I/O Efficiency

    Motivation: The optimization of input/output operations is essential for managing the large volumes of data involved in quantum chemistry calculations. Investigating and implementing efficient data storage techniques can greatly enhance MOLCAS’s performance.

    Project Description: Investigate the performance improvement of MOLCAS with an in-memory data storage layer and develop techniques for efficient data packing to improve input/output operations.

    Requirements: Proficiency in C programming.

  3. Implementation of Standard Data Formats

    Motivation: Standardising data formats in Quantum Chemistry facilitates seamless data exchange between different computational programs and enhances interoperability. Developing interfaces in MOLCAS to adhere to these emerging standards will streamline workflows and collaboration.

    Project Description: Develop interfaces in MOLCAS to adhere to emerging standards in Quantum Chemistry data formats such as XML/JSON, facilitating data exchange and creating databases for computed data.

    Requirements: Proficiency in C, markup languages, and databases.

  4. Development of GUI for Enhanced User Interaction

    Motivation: A user-friendly graphical interface is essential for making MOLCAS more accessible to researchers with varying levels of technical expertise. Features such as input generation and remote job submission are in high demand and can significantly improve user experience.  There are two working prototypes of GUI: GV (https://www.molcas.org/GV/) and LUSCUS (https://luscus.sourceforge.net/).

    Project Description: Develop a user-friendly graphical interface for MOLCAS, including features like input generation and remote job submission. Improve accessibility and usability for researchers.

    Requirements: Proficiency in C/C++, GTK, wxWidgets.

  5. Optimization of Embedding Codes and interface to them

    Motivation: Integrating SCEPIC/EPIC codes  (www.molcas.org/SCEPIC) with a graphical interface and creating databases for embedding potentials will simplify workflows and enhance usability. These improvements will cater to the demands of the research community and promote wider adoption of MOLCAS.

    Project Description: Enhance integration of SCEPIC/EPIC codes with a graphical interface. The project can be extended and include quantum chemical calculation of some embedding systems. 

    Requirements: Julia, Perl, and GUI programming. Optional: quantum chemistry of solids

  6. Improvement of Basis Set Generation Code (ExpOpt)

    Motivation: Enhancing the user interface and control of the basis set generation code (https://sourceforge.net/projects/expopt/) will improve user experience and efficiency in quantum chemistry calculations. Additionally, extending the project to handle non-standard basis sets will expand the capabilities of MOLCAS.

    Project Description: Improve the interface and control of ExpOpt, the basis set generation code, and explore the possibility of handling non-standard basis sets.     

    Requirements: C programming. Optional: basis quantum chemistry

  7. Parallelization of CASPT2 Code for the Multistate Case

    Motivation: Multistate calculations are computationally intensive, and parallelization can significantly enhance performance. Optimising CASPT2 code for parallel execution will improve efficiency and enable the study of systems with multiple electronic states.

    Project Description: Parallelize the CASPT2 code to improve efficiency, particularly for multistate cases. Enable the study of systems with multiple electronic states. The project can be extended and include quantum chemical calculation of some excited states.

    Requirements: Proficiency in Fortran, C, and MPI programming.

  8.  Enhancements in molcas.control Functionality

    Motivation: Expanding the functionality of molcas.control will provide researchers with more control over calculations, leading to better results and increased productivity. Improving the interface will encourage its use and effectiveness.

    Project Description: Extend the functionality of molcas.control to allow for dynamic parameter adjustments during calculations, enhancing user control and productivity.

    Requirements: Proficiency in Fortran, knowledge of MPI programming

  9.  Investigation of Convergence Strategies in SCF/RASSCF Code

    Motivation: Convergence accelerators play a crucial role in iterative calculations. Optimising convergence strategies will improve computational efficiency and reduce resource usage, benefiting researchers and advancing computational chemistry.

    Project Description: Study and optimise convergence strategies in SCF/RASSCF codes to improve computational efficiency and resource usage.

    Requirement: Fortran, general quantum chemistry.

  10. Code Profiling and Optimization

    Motivation: Profiling code helps identify performance bottlenecks, enabling targeted optimization efforts. Improving code efficiency, particularly in linear algebra libraries, will enhance overall performance and user experience.

    Project Description: Analyse code performance to identify and remove bottlenecks, especially in linear algebra libraries, to optimise overall performance.

    Requirements: Fortran,  and scripting languages

  11.  Development of Sagit: Standalone Orbital Visualization Generator

    Motivation: Generating visualisation data efficiently enhances the usability of MOLCAS for researchers. Creating a standalone tool for orbital visualisation will streamline workflows and improve accessibility. Currently the interface between the computational part and GUI requires creation of a very large data file. 

    Project Description: Develop a standalone tool for generating orbital visualisation data to improve usability and accessibility.

    Requirements: Proficiency in C and Fortran.

  12. Implementation of Restart Functionality in Molcas

         Motivation: Calculations in MOLCAS can be time-consuming, and the ability to restart interrupted calculations is crucial for managing computational resources effectively. Implementing restart functionality will enhance productivity and reduce wasted computation time.

         Project Description: Develop tools for restart functionality in MOLCAS to enable the resumption of interrupted calculations, improving productivity and resource management.

         Requirements: Proficiency in Fortran.

  13. Handling Large Projects and Databases

    Motivation: Managing large datasets and projects efficiently is essential for modern research in computational chemistry. Developing tools to handle multidimensional grids of computations will streamline workflows and improve research productivity. The data can be produced as a set of points for potential energy surfaces or gradual changes in geometries. A large set of similar calculations has to be prepared, run and analysed. 

    Project Description: Develop tools to manage large-scale computational projects and databases effectively, facilitating efficient handling of multidimensional grids of computations.

    Requirements: Proficiency in scripting languages, basic quantum chemistry.

  14. Cryptochrome simulations for magnetic sensing

    Abstract:

    Extensive experimental evidence demonstrates the ability of several species to detect Earth’s magnetic field. The best-studied case is the migratory bird, the European robin, which shows the following remarkable features of its magnetic sense: it requires light to function, it is color-sensitive, it displays resonance effects when placed in time-dependent electromagnetic fields, it does not provide information about the magnetic north or south, but only about the angle between external magnetic field and gravity. The exact mechanism behind this sense remains a mystery. The current explanation that most closely matches the discussed properties claims that a protein called Cryptochrome, and in particular its FAD cofactor, is involved in the process: the light of suitable color creates radical pairs whose dynamics is theoretically shown via simple models to be magnetic-field dependent. Recent molecular simulations of the absorption properties of FAD reveal that it practically does not absorb the green light, for which it is known from other experiments that the compass is functional. The present proposal is to re-examine these simulations and verify whether including larger portions of the FAD’s environment can resolve this incompatibility. We shall also analyze, all via molecular simulations, other portions of Cryptochrome in the search for alternative photoreceptors.

Potential master thesis projects in the Lund quantum information
and quantum foundations group.

Group webpage
Armin Tavakoli Email: armin.tavakoli@teorfys.lu.se
Marcin Pawłowski: marcin.pawlowski@ug.edu.pl

Sequential Bell tests with three-level entanglement

In an ordinary Bell inequality test, Alice and Bob share entanglement and perform measurements on their respective shares of the state. If the state and measurements are appropriate, they can violate a Bell inequality and thereby prove nonlocality. In this project, we consider sequential Bell tests in which the state received by Bob is later measured once more by another independent party, Charlie. This forces Bob to measure his particle strongly enough so that he extracts enough information to violate the Bell inequality with Alice, but weakly enough so that enough entanglement is left so that also Charlie also can violate the inequality with Alice. In recent years, much exploration has been made on sequential Bell inequality tests, but nearly always using pairs of entangled qubits. In this project, we consider whether the use of three-level entanglement can improve the sharing of nonlocality and whether it can make possible Bell inequality violations that are impossible with qubits.

Simple one-shot quantum communication over noisy channels

A qubit cannot carry more information than a bit, but if the qubit is assisted by shared entanglement, then its information capacity increases to two bits. This is known as quantum dense coding. However, in order to achieve dense coding, the receiver must perform an entangled measurement. This measurement must interfere the message qubit with the qubit that constitutes half of the shared entangled state used to assist the message qubit. This is a famously hard task in practice, when the qubits are carried by different particles. In contrast, we could choose to measure each particle separately – this is much easier, but also much weaker. Unfortunately, it is known that such product measurements permit no dense coding effect. The question this project seeks to address is whether product measurements nevertheless can reveal a communication advantage when the quantum channel that connects the sender and the receiver is noisy. If affirmative, what sort of channels can have their one-shot information capacity enhanced using just the simplest measurements?

Approximate entanglement transformations

When there are more than two particles involved in a state, there exists forms of entanglement that cannot be transformed to each other via operations on single particles and classical communication. This makes the different entangled states inherently incomparable. In this project, we ask how “accurately” we can transform one incomparable entangled state into another. In particular, is it possible to first generate a simple state and then transform it to a good approximation of an otherwise complex state? The project seeks to use numerical techniques to explore the landscape of entangled state transformations.

A deep dive into chiral state transfer in quantum systems 

It is well-known that taking slow closed loops in the parameter space of non-Hermitian systems can lead to chiral state transfer between involved eigenstates. Recently, this effect has been observed in dissipative qubit systems under Lindbladian evolution, leading to several crucial and unanswered questions. In the first part of the project, an effort will be made to understand this phenomenon from the angle of Floquet theory and slow-driving perturbation theory applied to Lindbladian evolution. The second part of the project will aim to go beyond Lindbladian dynamics, into strongly-coupled and non-Markovian dynamics. Here, a key goal will be to understand the origin of quantum jumps and effective non-Hermitian evolution from fundamental exact principles applied to a fermionic setup. 

References:     arXiv:2408.11435, arXiv:2310.11381

Quantum state distinguishability and entanglement 

Quantum mechanics is one of the most successful theories in describing natural phenomena, yet it brings several controversial aspects, such as superposition and entanglement. Superposition leads to the well-known fact that quantum states are not always perfectly distinguishable, while entanglement asserts the existence of non-local correlations, which can be observed when two separated parties each measure part of a shared state. The distinguishability of these quantum states is closely related to their level of entanglement. Specifically, the orthogonality of the local shares implies separability in a fixed dimension, whereas maximal violation of a tight Bell inequality implies local indistinguishability. However, the relationship between these concepts in intermediate cases is less straightforward to assess. The aim of this project is to explore in depth how these two aspects—state distinguishability and entanglement—are related, using both analytical and numerical tools, with potential applications in entanglement witnessing, quantum cryptography, and quantum communication.