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The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard $U$ (DFT+$U$) method to the excited-state regime. This has the form of Hubbard $U$ corrected linear-response time-dependent DFT, or `TDDFT+$U$'.…

Cluster perturbation theory is a technique for calculating the spectral weight of Hubbard models of strongly correlated electrons, which combines exact diagonalizations on small clusters with strong-coupling perturbation theory at leading…

The recently proposed Householder transformed density-matrix functional embedding theory (Ht-DMFET) [Sekaran et al., Phys. Rev. B 104, 035121 (2021)], which is equivalent to (but formally simpler than) density matrix embedding theory (DMET)…

We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite ($\beta$-MnO$_2$) using conventional and extended Hubbard-corrected density-functional theory (DFT+$U$ and DFT+$U$+$V$). The…

We present the basic idea, implementation, measured performance and performance model of FDPS (Framework for developing particle simulators). FDPS is an application-development framework which helps the researchers to develop particle-based…

Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…

HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…

Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…

Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…

$\texttt{HEPfit}$ is a flexible open-source tool which, given the Standard Model or any of its extensions, allows to $\textit{i)}$ fit the model parameters to a given set of experimental observables; $\textit{ii)}$ obtain predictions for…

We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

Hypergraph product codes are a class of constant-rate quantum low-density parity-check (LDPC) codes equipped with a linear-time decoder called small-set-flip (SSF). This decoder displays sub-optimal performance in practice and requires very…

The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

Evolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theory for predicting molecular first hyperpolarizability…

Accurately measuring the Hubble parameter is vital for understanding the expansion history and properties of the universe. In this paper, we propose a new method that supplements the covariance between redshift pairs to improve the…

An implementation of the strong-permittivity-fluctuation theory (SPFT) is presented in order to estimate the constitutive parameters of a homogenized composite material (HCM) which is both cubically nonlinear and anisotropic. Unlike…