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Effective field theories (EFT) parameterize the long-distance effects of short-distance dynamics whose details may or may not be known. It is known that EFT coefficients must obey certain positivity constraints if causality and unitarity…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
We present theoretical predictions for $\mu \rightarrow e$ conversion rates using a tower of effective field theories connecting the UV to nuclear physics scales. The interactions in nuclei are described using a recently developed…
While the standard $\Lambda$CDM model succeeds on large cosmological scales, it faces persistent small-scale challenges, including the core-cusp problem, the diversity of galaxy rotation curves, and the tight correlation between dark matter…
The growth of evolutionary computing (EC) methods in the exploration of complex potential energy landscapes of atomic and molecular clusters, as well as crystals over the last decade or so is reviewed. The trend of growth indicates that…
This paper presents models and optimization algorithms to jointly optimize the design and control of the transmission of electric vehicles equipped with one central electric motor (EM). First, considering the required traction power to be…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
The virtues of an effective field theory (EFT) approach to many-body problems are illustrated by deriving the expansion for the energy of an homogeneous, interacting Fermi gas at low density and zero temperature. A renormalization scheme…
We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Effective field theory (EFT) is generalized to investigate the rotational motion of triaxially deformed even-even nuclei. A Hamiltonian, called the triaxial rotor model (TRM), is obtained up to next-to-leading order (NLO) within the EFT…
We discuss the construction of a nuclear Energy Density Functional (EDF) from ab initio calculations, and we advocate the need of a methodical approach that is free from ad hoc assumptions. The equations of state (EoS) of symmetric nuclear…
Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Neutron matter is an ideal laboratory for nuclear interactions derived from chiral effective field theory since all contributions are predicted up to next-to-next-to-next-to-leading order (N$^3$LO) in the chiral expansion. By making use of…
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…
Quantum embedding methods enable the study of large, strongly correlated quantum systems by (usually self-consistent) decomposition into computationally manageable subproblems, in the spirit of divide-and-conquer methods. Among these,…
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…