Related papers: i-PI: A Python interface for ab initio path integr…
On the basis of the method of iterative summation of path integrals (ISPI), we develop a numerically exact transfer-matrix method to describe the nonequilibrium properties of interacting quantum-dot systems. For this, we map the ISPI scheme…
We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…
Multimodal Large Language Models (MLLMs) integrate vision and text to power applications, but this integration introduces new vulnerabilities. We study Image-based Prompt Injection (IPI), a black-box attack in which adversarial instructions…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
Molecular simulations are essential tools in computational chemistry, enabling the prediction and understanding of molecular interactions and thermodynamic properties of biomolecules. However, traditional force fields face significant…
This paper discusses recent research that aims to enable computation close to data, an approach we broadly call processing-in-memory (PIM). PIM places computation mechanisms in or near where the data is stored (i.e., inside memory chips or…
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…
Path integral Monte Carlo (PIMC) simulations have become an important tool for the investigation of the statistical mechanics of quantum systems. I discuss some of the history of applying the Monte Carlo method to non-relativistic quantum…
Path integrals are a central tool when it comes to describing quantum or thermal fluctuations of particles or fields. Their success dates back to Feynman who showed how to use them within the framework of quantum mechanics. Since then, path…
Quantum simulation can be implemented in pure digital or analog ways, each with their pros and cons. By taking advantage of the universality of a digital route and the efficiency of analog simulation, hybrid digital-analog approaches can…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when…
The path integral Lindblad dynamics (PILD) method [A. Bose, J. Phys. Chem. Lett. 15(12), 3363-3368 (2024)] had been introduced as a way of incorporating the impact of certain empirical processes like pumps and drains on the dynamics of…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
Recent advances in both theory and computational power have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble simulations are now widely used to compute a number of…
We introduce a partitioned coupling approach for iterative coupling of flow processes in deformable fractures embedded in a poro-elastic medium that is enhanced by interface quasi-Newton (IQN) methods. In this scope, a unique computational…
A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy…
Imaginary-time path integral (PI) is a rigorous tool to treat nuclear quantum effects in static properties. However, with its high computational demand, it is crucial to devise precise estimators. We introduce generalized PI estimators for…
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests,…
Interatomic potentials (IPs) are reduced-order models for calculating the potential energy of a system of atoms given their positions in space and species. IPs treat atoms as classical particles without explicitly modeling electrons and…