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For computing thermodynamics of the electroweak phase transition, we discuss a minimal approach that reconciles both gauge invariance and thermal resummation. Such a minimal setup consists of a two-loop dimensional reduction to…
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof…
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…
Preparation of nonclassical light with special quantum properties is essential for quantum technologies. High-harmonic generation (HHG) is a process which not only enables the creation of attosecond pulses but also has the potential to…
Accurately treating electron correlation in the wavefunction is a key challenge for both classical and quantum computational chemistry. Classical methods have been developed which explicitly account for this correlation by incorporating…
Correlated systems at both zero and nonzero temperature are treated here from a novel angle using a functional method. This functional method is an extension of the usual effective potential method. Here, however the effective action is…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
We study the semiclassical propagation of coherent states in $d$ dimensions, which in general involves complex classical dynamics. Several simple approximations are derived that depend only on real classical trajectories, among them the…
We propose a method for efficient simulations in extended ensembles, useful, e.g., for the study of problems with complex energy landscapes and for free energy calculations. The main difficulty in such simulations is the estimation of the a…
The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
In this work the finite $\beta$-effects of an electron branch of the geodesic acoustic mode (el-GAM) driven by electron temperature gradient (ETG) modes is presented. The work is based on a fluid description of the ETG mode retaining…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
We present a method that formally calculates \emph{exact} frequency shifts of an electromagnetic field for arbitrary changes in the refractive index. The possible refractive index changes include both anisotropic changes and boundary…
In this work we consider the operator \[ (\mathbf{T} G) (x)= \int_{\mathbb{S}^2} G(x\cdot \omega, \omega) d\omega, \quad x\in \mathbb{R}^3, \; G\in L^2(\mathbb{R}\times \mathbb{S}^2). \] This is the adjoint operator of the Radon transform.…
Understanding how non-adiabatic terms affect quantum dynamics is fundamental to improving various protocols for quantum technologies. We present a novel approach to computing the Adiabatic Gauge Potential (AGP), which gives information on…
The combination of the Reduced Basis and the Empirical Interpolation Method (EIM) approaches have produced outstanding results in many disciplines. In particular, in gravitational wave (GW) science these results range from building…
This work presents a detailed description of the thermochemical non-equilibrium dissociation of diatomic molecules, and applies this theory to the case of $\rm H_2$ dissociation. The master equations are used to derive corresponding…
Electroencephalography (EEG) foundation models have shown strong potential for learning generalizable representations from large-scale neural data, yet their clinical deployment is hindered by distribution shifts across clinical settings,…