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One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…

Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…

Localized atomic orbitals are the preferred basis-set choice for large-scale explicit correlated calculations, and high-quality hierarchical correlation-consistent basis sets are a prerequisite for correlated methods to deliver numerically…

The matched filtering paradigm is the mainstay of gravitational wave (GW) searches from astrophysical coalescing compact binaries. The compact binary coalescence (CBC) search pipelines perform the matched filter between the GW detector's…

We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…

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…

The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…

Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…

Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…

This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…

As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…

A fully self-consistent density-functional theory (DFT) with improved functionals is used to provide a comprehensive account of structural, electronic, and optical properties of C$_{3}$N$_{4}$ polymorphs. Using our recently developed van…

Following earlier work [Mehta, N.; Martin, J. M. L.; J. Chem. Theory Comput. 2022, 18, acs.jctc.2c00426] that showed how the slow basis set convergence of double hybrid density functional theory can be obviated by the use of F12 explicit…

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…

Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…

A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…

Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…

We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…

We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…