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The Gaussian Effective Potential (GEP) is derived for the non-Abelian SU(2)xU(1) gauge theory of electroweak interactions. First the problem of gauge invariance is addressed in the Abelian U(1) theory, where an optimized GEP is shown to be…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
We present a method for constructing a scalar-relativistic pseudopotential which provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are…
Perturbation theory (PT) might be one of the most powerful and fruitful tools for both physicists and chemists, which evoked an explosion of applications with the blooming of atomic and subatomic physics. Even though PT is well-used today,…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
This article presents an Integral Gaussian Process (IntegralGP) framework for volumetric estimation of subterranean properties in mineral deposits. It provides a unified representation for data with different spatial supports, which enables…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
We propose ShadowGPT, a novel approach for solving quantum many-body problems by learning from randomized measurement data collected from quantum experiments. The model is a generative pretrained transformer (GPT) trained on simulated…
In this letter we present a real space density functional theory (DFT) localized basis set semi-empirical pseudopotential (SEP) approach. The method is applied to iron and magnesium oxide, where bulk SEP and local spin density approximation…
A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formulated by linearizing the intermediate…
Resource theories provide a general framework for the characterization of properties of physical systems in quantum mechanics and beyond. Here, we introduce methods for the quantification of resources in general probabilistic theories…
The leading order terms in a curvature expansion of the surface tension, the Tolman length (first order), and rigidities (second order) have been shown to play an important role in the description of nucleation processes. This work presents…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
In the context of the modified Becke-Johnson (mBJ) potential, we recently underlined that $\bar{g}$, the average of $\left\vert\nabla\rho\right\vert/\rho$ in the unit cell, has markedly different values in transition-metal oxides and pure…
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…
An `effective' quasi-local energy expression, motivated by the (relativistically corrected) Newtonian theory, is introduced in exact GR as the volume integral of all the source terms in the field equation for the Newtonian potential in…
We report that single interatomic potential, developed using Gaussian regression of density functional theory calculation data, has high accuracy and flexibility to describe phonon transport with ab initio accuracy in two different…
This paper extends the concept of generalized polarization tensors (GPTs), which was previously defined for inclusions with homogeneous conductivities, to inhomogeneous conductivity inclusions. We begin by giving two slightly different but…
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is the DFT analog of state-averaged wavefunction-based (SA-WF) methods. In GOK-DFT, the state-averaged (so-called ensemble) exchange-correlation (xc) energy is described…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…