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Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
As Large Language Models (LLMs) scale up, inference efficiency becomes a critical bottleneck. Multi-Token Prediction (MTP) could accelerate LLM inference by predicting multiple future tokens in parallel. However, existing MTP approaches…
Two-level systems (TLS) are an important, if not dominant, source of loss and noise for superconducting resonators such as those used in kinetic inductance detectors and some quantum information science platforms. They are similarly…
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the…
We present a novel approach to knowledge transfer in model-based reinforcement learning, addressing the critical challenge of deploying large world models in resource-constrained environments. Our method efficiently distills a high-capacity…
Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
Excitation energies of light-emitting organic conjugated polymers have been investigated with time-dependent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. Our…
We investigate the quantum dynamics of Two-Level Systems (TLS) in glasses at low temperatures (1 K and below). We study an ensemble of TLSs coupled to phonons. By integrating out the phonons within the framework of the…
Penta-NiN2, a novel pentagonal 2D sheet with potential nanoelectronic applications, is investigated in terms of its lattice thermal conductivity, stability, and mechanical behavior. A deep learning interatomic potential (DLP) is firstly…
Parasitic two-level tunneling systems (TLS) emerge in amorphous dielectrics and constitute a serious nuisance for various microfabricated devices, where they act as a source of noise and decoherence. Here, we demonstrate a new test bed for…
Two-level systems (TLS) are the major source of dephasing of spin qubits in numerous quantum computing platforms. In spite of much effort, it has been difficult to substantially mitigate the effects of this noise or, in many cases, to fully…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
We discuss the system-specific optimization of long-range separated density functional theory (DFT) for the prediction of electronic properties relevant for a photocatalytic cycle based on an Ir(III) photosensitizer (IrPS). Special…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
Human Activity Recognition is an important task in many human-computer collaborative scenarios, whilst having various practical applications. Although uni-modal approaches have been extensively studied, they suffer from data quality and…
Stimuli-responsive macromolecules display large conformational changes during their dynamics, sometimes switching states, and are an integral property for the development of soft functional materials. Here, we introduce a mean-field…
A quantum mechanical treatment of an asymmetric double-well potential (DWP) interacting with a heat bath is presented for circumstances where the contribution of higher vibrational levels to the relaxation dynamics cannot be excluded from…
Tunneling two-level systems (TLSs), generic to amorphous solids, dictate the low-temperature properties of amorphous solids and dominate noise and decoherence in quantum nano-devices. The properties of the TLSs are generally described by…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…