Related papers: Ab initio atom-atom potentials using CamCASP: Many…
Many-body approaches for atomic nuclei generally rely on a basis expansion of the nuclear states, interactions, and current operators. In this work, we derive the representation of the magnetic dipole operator in plane-wave and…
Quadratic trapping potentials are widely used to experimentally probe biopolymers and molecular machines and drive transitions in steered molecular-dynamics simulations. Approximating energy landscapes as locally quadratic, we design…
Machine learning interatomic potentials (MLIPs) are often trained with on-the-fly active learning, where sampled configurations from atomistic simulations are added to the training set. However, this approach is limited by the high…
In this thesis the variational optimisation of the density matrix is discussed as a method in many-body quantum mechanics. This is a relatively unknown technique in which one tries to obtain the two-particle reduced density matrix directly…
Many-body dissipative particle dynamics is constructed to exhibit vapour-liquid coexistence, with a sharp interface, and a vapour phase of vanishingly small density. In this form, the model is an unusual example of a soft-sphere liquid with…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
The efficiency at maximum power has been investigated extensively, yet the practical control scheme to achieve it remains elusive. We fill such gap with a stepwise Carnot-like cycle, which consists the discrete isothermal process (DIP) and…
{Many-body quantum states at thermal equilibrium are ubiquitous in nature. Investigating their dynamical properties is a formidable task due to the complexity of the Hilbert space they live in. Quantum computers may have the potential to…
Two improvements with respect to previous formulations are presented for the calculation of the partition function $\mathcal{Z}$ of small, isolated and interacting many body systems. By including anharmonicities and employing a variational…
The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V. M. Shabaev et al., Phys. Rev. Lett. 93, 130405 (2004)] is extended to problems with a non-local spherically-symmetric…
The strong short-range repulsion, characteristic to realistic interatomic potentials, complicates the description of weakly-bound few-body systems such as those of \He atoms. The present work proposes an approach for solving this problem…
In this paper, we develop an asymptotic-preserving and energy-conserving (APEC) Particle-In-Cell (PIC) algorithm for the Vlasov-Maxwell system. This algorithm not only guarantees that the asymptotic limiting of the discrete scheme is a…
In this dissertation, a fully object-oriented, fully relativistic, multi-dimensional Particle-In-Cell code was developed and applied to answer key questions in plasma-based accelerator research. The simulations increase the understanding of…
We suggest an iterative quantum protocol, allowing to solve optimization problems with a glassy energy landscape. It is based on a periodic cycling around the tricritical point of the many-body localization transition. This ensures that…
Many-body dissipative particle dynamics (MDPD) is a mesoscale method capable of reproducing liquid-vapour coexistence in a single simulation. Despite having been introduced more than a decade ago, this method remains broadly unexplored and,…
Here, I focus on the use of microscopic, few-body techniques that are relevant in the many-body problem. These methods can be divided into indirect and direct. In particular, indirect methods are concerned with the simplification of the…
We consider energetics and structural properties of a many particle system in one dimension with pairwise contact interactions confined in a parabolic external potential. To render the problem analytically solvable, we use the harmonic…
The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate…
The athermal quasistatic deformation method provides an elegant solution to overcome the limitation of short time spans in molecular simulations. It provides overdamped conditions, allowing for the extraction of purely structural responses…
We developed a portable code for dissipative particle dynamics (DPD) simulations. This Fortran program named CAMUS has a couple of notable features. One is the omission of constructing the so-called neighboring particles list, providing a…