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Determining transition states (TSs) of surface reactions is central to understanding and designing heterogeneous catalysts but remains computationally prohibitive with density functional theory (DFT). While machine learning potentials…
A longstanding open problem in condensed matter physics is whether or not a strongly disordered interacting insulator can be mapped to a system of effectively non-interacting localized excitations. We investigate this issue on the…
Recent studies have shown that parasitic two-level systems (TLS) in superconducting qubits, which are a leading source of decoherence, can have relaxation times longer than the qubits themselves. However, the standard techniques used to…
Two-level systems (TLSs) are tunneling states commonly found in amorphous materials that electrically couple to qubits, resonators, and vibrational modes in materials, leading to energy loss in those systems. Recent studies suggest that…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
Recent experiments on a range of engineered quantum systems have highlighted the important role of interacting two-level systems (TLSs) in modifying device properties and generating fluctuations. Focusing on the case of an oscillator…
We applied renormalized singles (RS) in the multireference density functional theory (DFT) to calculate accurate energies of ground and excited states. The multireference DFT approach determines the total energy of the $N$-electron system…
The relevance of tunneling two-level systems (TLS) for electron dephasing in metals is analyzed. We demonstrate that if the concentration of TLS is sufficient to cause the observed dephasing rate, one also should expect quite substantial…
Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
The density of Two-level systems (TLS) controls the low-temperature thermal properties in glasses and has been found to be almost depleted in ultrastable glasses. While this depletion of TLS is thought to have a close relationship with the…
Relaxation of a two-level system (TLS) into a resonant infinite-temperature reservoir with a Lorentzian spectrum is studied. The reservoir is described by a complex Gaussian-Markovian field coupled to the nondiagonal elements of the TLS…
We point out a novel, non-universal contribution to the dephasing rate 1/\tau_\phi \equiv \gamma_\phi of conduction electrons in metallic systems: scattering off non-magnetic two-level systems (TLSs) having almost degenerate Kondo ground…
The anomalous low-temperature properties of glasses arise from intrinsic excitable entities, so-called tunneling Two-Level-Systems (TLS), whose microscopic nature has been baffling solid-state physicists for decades. TLS have become…
Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…
While two levels systems (TLSs) are ubiqitous in solid state systems, microscopic understanding of their nature remains an outstanding problem. Conflicting phenomenological models are used to describe TLSs in seemingly similar materials…
Machine learning interatomic potentials (MLIPs) offer near-ab initio accuracy with the efficiency of classical force fields, making them attractive for modeling electrolytes. Collecting a diverse training set is essential for their accuracy…
Photo-active systems are characterized by their capacity of absorbing light energy and transforming it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems.…
Although the main loss channel of planar microwave superconducting resonators has been identified to be related to an external coupling to a two-level system (TLS) bath, the behavior of such a cavity in the presence of an off-resonant pump…
The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then uses symmetry to add static correlation to DFT. In our…