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Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
We investigate whether Effective Field Theory (EFT) approaches, which have been useful in examining inflation and dark energy, can also be used to establish a systematic approach to inflationary reheating. We consider two methods. First, we…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
We explore the relationship between the nonlinear matter power spectrum and the various Lagrangian and Standard Perturbation Theories (LPT and SPT). We first look at it in the context of one dimensional (1-d) dynamics, where 1LPT is exact…
An asymptotic scaling theory is presented using the conceptual basis of trapping-free subspace (i.e., orthogonal subspace) to establish the generic mechanism of optimal efficiency of excitation energy transfer (EET) in light-harvesting…
The dynamics of phase transitions (PT) in quantum field theories at finite temperature is most accurately described within the framework of dimensional reduction. In this framework, thermodynamic quantities are computed within the…
Correlated classical and quantum many-particle systems out of equilibrium are of high interest in many fields, including dense plasmas, correlated solids, and ultracold atoms. Accurate theoretical description of these systems is challenging…
We investigate the possibility of constraining parameters of Effective Field Theory (EFT) of inflation with upcoming Large Scale Structure (LSS) surveys in order to have a better understanding of inflationary dynamics. With the development…
Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…
We develop interactions from chiral effective field theory (EFT) that are tailored to the harmonic oscillator basis. As a consequence, ultraviolet convergence with respect to the model space is implemented by construction and infrared…
A unified formulation of the density functional theory is constructed on the foundations of entropic inference in both the classical and the quantum regimes. The theory is introduced as an application of entropic inference for inhomogeneous…
An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the $N$-centered (Nc) ensemble extension of density functional theory (DFT). It circumvents the kernel derivative…
Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading…
We dig into the semi-classical description of gravity by studying one-loop corrections to primordial power spectra generated during cosmic inflation from gravitational nonlinear interactions. In the realm of the Effective Field Theory (EFT)…
In this work we perform a comparison between Classical Molecular Static (CMS) and quantum Density Functional Theory (DFT) calculations in order to obtain the diffusion coefficients for diluted \emph{Fe-Cr} alloys. We show that, in…
Using equilibrium fluctuations to understand the response of a physical system to an externally imposed perturbation is the basis for linear response theory, which is widely used to interpret experiments and shed light on microscopic…
We present the effective field theory studies of primordial statistical anisotropies in models of anisotropic inflation. The general action in unitary gauge is presented to calculate the leading interactions between the gauge field…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
As neural networks are increasingly being applied to real-world applications, mechanisms to address distributional shift and sequential task learning without forgetting are critical. Methods incorporating network expansion have shown…
Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…