Related papers: The CP-PAW code package for first-principles calcu…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
We use Principal Component Analysis (PCA) to study the gas dynamics in numerical simulations of typical MCs. Our simulations account for the non-isothermal nature of the gas and include a simplified treatment of the time-dependent gas…
This paper presents a constrained adaptive dynamic programming (CADP) algorithm to solve general nonlinear nonaffine optimal control problems with known dynamics. Unlike previous ADP algorithms, it can directly deal with problems with state…
Particle-in-cell simulations were performed by using PARMELA to characterise an electron injector with a booster linac for the AWAKE project in order to provide the baseline specifications required by the plasma wakefield experiments.…
We develop a non-perturbative approach to simulating scattering on classical and quantum computers, in which the initial and final states contain a fixed number of composite particles. The construction is designed to mimic a particle…
The hybrid kinetic-ion fluid-electron plasma model is widely used to study challenging multi-scale problems in space and laboratory plasma physics. Here, a novel conservative scheme for this model employing implicit particle-in-cell…
An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods and Maple's easy-to-use graphical interface to enable…
Particle-Mesh (PM) codes are still very useful tools for testing predictions of cosmological models in cases when extra high resolution is not very important. We release for public use a cosmological PM N-body code. We provide a complete…
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…
In solid-state physics, energies of crystals are usually computed with a plane-wave discretization of Kohn-Sham equations. However the presence of Coulomb singularities requires the use of large plane-wave cut-offs to produce accurate…
Sparse principal component analysis (PCA) is a popular dimensionality reduction technique for obtaining principal components which are linear combinations of a small subset of the original features. Existing approaches cannot supply…
Condensed Matter Physics (CMP) seeks to understand the microscopic interactions of matter at the quantum and atomistic levels, and describes how these interactions result in both mesoscopic and macroscopic properties. CMP overlaps with many…
This paper introduces a novel abstraction for programming quantum operations, specifically projective Cliffords, as functions over the qudit Pauli group. Generalizing the idea behind Pauli tableaux, we introduce a type system and lambda…
A general coupled-wave model is presented for square-lattice photonic crystal (PC) lasers with transverse-electric polarization. This model incorporates the high-order coupling effects that are important for two-dimensional PC laser…
With the birth of quantum information science, many tools have been developed to deal with many-body quantum systems. Although a complete description of such systems is desirable, it will not always be possible to achieve this goal, as the…
Real-world physical systems are inherently complex, often involving the coupling of multiple physics, making their simulation both highly valuable and challenging. Many mainstream approaches face challenges when dealing with decoupled data.…
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic…
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration space of complex systems in a given amount of simulation…
Surrogate modeling of costly mathematical models representing physical systems is challenging since it is typically not possible to create a large experimental design. Thus, it is beneficial to constrain the approximation to adhere to the…
Computing condensed phase spectra from atomistic simulations requires calculating correlation functions from molecular dynamics and can be very expensive. A totally general, data-driven method to reduce cost is to employ an exact rewriting…