Related papers: Computing the QRPA Level Density with the Finite A…
Sensitivity analysis of biochemical reactions aims at quantifying the dependence of the reaction dynamics on the reaction rates. The computation of the parameter sensitivities, however, poses many computational challenges when taking…
This study proposes multivariate kernel density estimation by stagewise minimization algorithm based on $U$-divergence and a simple dictionary. The dictionary consists of an appropriate scalar bandwidth matrix and a part of the original…
We perform molecular dynamics simulations to model density as a function of temperature for 74 alkanes with 5 to 10 carbon atoms and non-equilibrium molecular dynamics simulations in the NVT ensemble to model kinematic viscosity of 10…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
Quantum purity amplification (QPA) is the task of coherently transforming $n$ copies of a mixed state into high-fidelity copies of a chosen eigenstate. We solve QPA in the general setting of $n$ input copies, $m$ output copies, arbitrary…
Estimating vibrational entropy is a significant challenge in thermodynamics and statistical mechanics due to its reliance on quantum mechanical properties. This paper introduces a quantum algorithm designed to estimate vibrational entropy…
We present an efficient algorithm for calculating spectral properties of large sparse Hamiltonian matrices such as densities of states and spectral functions. The combination of Chebyshev recursion and maximum entropy achieves high energy…
Quasiparticle random-phase approximation (QRPA) is applied to two nuclei, and overlap of the QRPA excited states based on the different nuclei is calculated. The aim is to calculate the overlap of intermediate nuclear states of the…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
The new, model-independent method to estimate simultaneously the level densities excited in the (n,gamma) reaction and the radiative strength functions of dipole transitions is developed. The method can be applied for any nucleus and…
The finite element method is used to approximately solve boundary value problems for differential equations. The method discretises the parameter space and finds an approximate solution by solving a large system of linear equations. Here we…
The generalized density matrix (GDM) method is used to calculate microscopically the parameters of the collective Hamiltonian. Higher order anharmonicities are obtained consistently with the lowest order results, the mean field…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
The level density of quantum states in statistical mesoscopic systems is a critical input for various fields of physics, including nuclear physics, nuclear astrophysics, atomic physics and their applications. In atomic nuclei, the level…
The response of a nucleus to an electromagnetic probe is a key quantity to simulate photabsorption or photodeexcitation processes. For large calculations at the scale of the entire mass table, this response can be estimated by linear…
Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a variational method to optimize numerical atomic orbitals using a single parameter to control…
Solving linear systems of equations is a frequently encountered problem in machine learning and optimisation. Given a matrix $A$ and a vector $\mathbf b$ the task is to find the vector $\mathbf x$ such that $A \mathbf x = \mathbf b$. We…
The neutrinoless double-$\beta$ decay is a hypothetical rare nuclear decay, which can be used for determining the neutrino-mass scale. The scheme to use this decay for determining the neutrino-mass scale is one of few limited methods…
We develop a new framework of the deformed quasiparticle-random-phase approximation (QRPA) where the Skyrme density functional and the density-dependent pairing functional are consistently treated. Numerical applications are carried out for…