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In this thesis, we explore various aspects of equilibrium and nonequilibrium thermodynamics for ultracold atomic gases, with a focus on the experimentally realisable one-dimensional (1D) Bose gas. This is a paradigmatic example of an…
The SAFT-0 is an equation of state (EOS) that considers the effects of molecular association based on the statistical association fluid theory (SAFT). This EOS recently showed relatively successful calculations of the phase-equilibrium…
Constraint satisfaction problems are a central pillar of modern computational complexity theory. This survey provides an introduction to the rapidly growing field of Quantum Hamiltonian Complexity, which includes the study of quantum…
We introduce a fast and versatile computer code, GGchem, to determine the chemical composition of gases in thermo-chemical equilibrium down to 100 K, with or without equilibrium condensation. We review the data for molecular equilibrium…
We provide a detailed description of the Chimera code, a code developed to model core collapse supernovae in multiple spatial dimensions. The core collapse supernova explosion mechanism remains the subject of intense research. Progress to…
Proving threshold theorems for fault-tolerant quantum computation is a burdensome endeavor with many moving parts that come together in relatively formulaic but lengthy ways. It is difficult and rare to combine elements from multiple papers…
The system that describes the dynamics of a Bose-Einstein Condensate (BEC) and the thermal cloud at finite temperature consists of a nonlinear Schrodinger (NLS) and a quantum Boltzmann (QB) equations. In such a system of trapped Bose gases…
The development of model compression is continuously motivated by the evolution of various neural network accelerators with ASIC or FPGA. On the algorithm side, the ultimate goal of quantization or pruning is accelerating the expensive DNN…
The escalating impacts of climate change and the increasing demand for sustainable development and natural resource management necessitate innovative technological solutions. Quantum computing (QC) has emerged as a promising tool with the…
Thermochemical energy storage (TCES) based on salt hydrates is a promising route for seasonal heat storage; however, the design of practical sorbent materials remains challenging due to a non-trivial coupling between composition, synthesis…
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…
We describe a general-purpose computational toolkit for simulating open quantum systems, which provides numerically exact solutions for composites of zero-dimensional quantum systems that may be strongly coupled to multiple, quite general…
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This…
Determining molecular abundances in astrophysical environments is crucial for interpreting observational data and constraining physical conditions in these regions. Chemical modelling tools are essential for simulating the complex processes…
Reliable and interpretable tumor classification from clinical imaging remains a core challenge. The main difficulties arise from heterogeneous modality quality, limited annotations, and the absence of structured anatomical guidance. We…
For turbulent reacting flows, identification of low-dimensional representations of the thermo-chemical state space is vitally important, primarily to significantly reduce the computational cost of device-scale simulations. Principal…
Quantum error correction codes defined on hyperbolic lattices leverage the unique geometric properties of the hyperbolic space to enhance the performance of quantum error correction. By embedding qubits in hyperbolic lattices, these codes…
Fully autonomous science has long been a defining ambition for artificial intelligence in materials discovery, yet its realization requires more than automating isolated calculations. In computational catalysis, a system autonomously…
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…