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Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
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…
We perform N-body simulations of theories with infinite-volume extra dimensions, such as the Dvali-Gabadadze-Porrati (DGP) model and its higher-dimensional generalizations, where 4D gravity is mediated by massive gravitons. The longitudinal…
This paper provides a concise overview of the comprehensive version of the Generalized Uncertainty Principle (GUP) derived from nonlocal quantum mechanics and extensively addressed by S. Masood, et al. We utilize the specific constraint of…
The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction of KE models for orbital free density functional theory…
Gaussian Processes (GPs) are expressive models for capturing signal statistics and expressing prediction uncertainty. As a result, the robotics community has gathered interest in leveraging these methods for inference, planning, and…
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…
The theory of gravitational lensing has revealed many generic and fundamental properties of compact objects like black holes and wormholes. In this article, we utilize a recent formulation to compute the quantum effects on the deflection…
Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited-state energies via the derivatives of the ensemble energy…
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…
Numerical Stochastic Perturbation Theory (NSPT) has over the years proved to be a valuable tool, in particular being able to reach unprecedented orders for Lattice Gauge Theories, whose perturbative expansions are notoriously cumbersome.…
Using large resolution numerical simulations of GK turbulence, spanning an interval ranging from the end of the fluid scales to the electron gyroradius, we study the energy transfers in the perpendicular direction for a proton-electron…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure, developed by Babbush et al. and Su et al. We describe the first quantum algorithm for first…
Chiral perturbation theory (ChPT) is an effective field theory that describes the properties of strongly-interacting systems at energies far below typical hadron masses. The degrees of freedom are hadrons instead of the underlying quarks…
A logarithm transformation over the matter overdensity field $\delta$ brings information from the bispectrum and higher-order n-point functions to the power spectrum. We calculate the power spectrum for the log-transformed field $A$ at one,…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
In nuclear theory, the generator coordinate method (GCM), a type of configuration mixing method, is often used for the microscopic description of collective motions. However, the GCM has a problem that a structure of the collective…
In recent years, dynamical quantum phase transitions (DQPTs) have emerged as a useful theoretical concept to characterize nonequilibrium states of quantum matter. DQPTs are marked by singular behavior in an \textit{effective free energy}…