Related papers: An activation-relaxation technique study of two-le…
While two-level systems (TLS) in superconducting qubits are known to introduce phonon-mediated energy dissipation channels, many-body TLS systems themselves can also act as a distinct dissipation channel whose effect on qubit energy…
The numerical simulation of multiple scattering in dense ensembles is the mostly adopted solution to predict their complex optical response. While the scalar and vectorial light mediated interactions are accurately taken into account, the…
We introduce a novel density-based multilevel approach in density functional theory. In this multilevel density functional theory (MLDFT), the system is partitioned in an active and an inactive fragment, and all interactions are retained…
A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a diverse dataset encompassing solid, liquid, and interfacial…
We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
We introduce a data-driven approach for extracting two-level system (TLS) parameters-frequency $\omega_{TLS}$, coupling strength $g$, dissipation time $T_{TLS, 1}$, and the pure dephasing time $T^{\phi}_{TLS, 2}$, labelled as a 4-component…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…
Multireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant multiconfigurational character. However, their application…
Two-level system (TLS) defects constitute a major decoherence source of quantum information science, but they are generally less understood at material interfaces than in deposited films. Here we study surface TLSs at the metal-air…
We study the entropy dynamics of a dephasing model, where a two-level system (TLS) is coupled with a squeezed thermal bath via non-demolition interaction. This model is exactly solvable, and the time dependent states of both the TLS and its…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Structural glasses prepared by bulk quenching a liquid melt universally exhibit puzzling low-energy excitations commonly known as the ``two-level systems'' (TLSs). Recent studies indicate that ultrastable glassy films made by vapor…
We present the magnetic Moment Tensor Potentials (mMTPs), a class of machine-learning interatomic potentials, accurately reproducing both vibrational and magnetic degrees of freedom as provided, e.g., from first-principles calculations. The…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Quantum two-level systems (TLSs) intrinsic to glasses induce decoherence in many modern quantum devices, such as superconducting qubits. Although the low-temperature physics of these TLSs is usually well-explained by a phenomenological…
We consider an electron interacting locally with two-level systems (TLSs) as an archetypal model for charge transport in the presence of inelastic scatterers. To assess the importance of quantum effects in the optical and d.c. conductivity…
Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally-guided materials science, surpassing traditional force fields due to their flexible functional form and superior accuracy in reproducing physical…