Related papers: Linear-scaling electronic structure theory: Electr…
The Kernel Polynomial Method (KPM) is a well-established scheme in quantum physics and quantum chemistry to determine the eigenvalue density and spectral properties of large sparse matrices. In this work we demonstrate the high optimization…
Accurate knowledge of temperatures in power semiconductor modules is crucial for proper thermal management of such devices. Precise prediction of temperatures allows to operate the system at the physical limit of the device avoiding…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in…
A quantum molecular model for fermions is investigated which works with antisymmetrized many-body states composed of localized single-particle wave packets. The application to the description of atomic nuclei and collisions between them…
In the domain of Fermi energy, it is extremely complex to isolate experimentally fragments and particles issued from the cooling of a hot nucleus produced during a heavy ion collision. This paper presents a new method to characterize more…
Confinement of quarks due to the strong interaction and the deconfinement at high temperatures and high densities are a basic paradigm for understanding the nuclear matter. Their simulation, however, is very challenging for classical…
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
Accurate prediction of temperature evolution is essential for understanding thermomechanical behavior in friction stir welding. In this study, molecular dynamics simulations were performed using LAMMPS to model aluminum friction stir…
A quantum theory on conformation-electron system is presented. Protein folding is regarded as the quantum transition between torsion states on polypeptide chain, and the folding rate is calculated by nonadiabatic operator method. The theory…
Simulating quantum many-body systems is a highly demanding task since the required resources grow exponentially with the dimension of the system. In the case of fermionic systems, this is even harder since nonlocal interactions emerge due…
This paper validates 3D simulation results of electron beam melting (EBM) processes comparing experimental and numerical data. The physical setup is presented which is discretized by a three dimensional (3D) thermal lattice Boltzmann method…
We present a novel machine learning approach to understanding conformation dynamics of biomolecules. The approach combines kernel-based techniques that are popular in the machine learning community with transfer operator theory for…
A structure-preserving kernel ridge regression method is presented that allows the recovery of nonlinear Hamiltonian functions out of datasets made of noisy observations of Hamiltonian vector fields. The method proposes a closed-form…
In the present work, we consider multi-scale computation and convergence for nonlinear time-dependent thermo-mechanical equations of inhomogeneous shells possessing temperature-dependent material properties and orthogonal periodic…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
We develop the variational-cluster-approximation method based on the thermal-pure-quantum-state approach and apply the method to the calculations of the thermodynamic properties of the Hubbard model, thereby obtaining the temperature…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…