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We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc), using several different (semi)-local and hybrid functionals, and compare the results to experimental photoemission data. We…
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…
We study thermodynamic consequences of the hidden Bose-Einstein singularities, which have been predicted to cause a pseudogap phase, based on quantum field theory of ordered phases. Starting from the Luttinger-Ward functional for the grand…
We propose a size-consistent generalization of the recently developed spin-extended configuration interaction with singles and doubles (ECISD), where a CI wave function is explicitly spin-projected. The size-consistent effect is effectively…
In this paper, using the generalized coupled pseudoforce model with driving elements, we develop a method to study the plasmon excitations and energy band structure in a plasmonic crystal. It is shown that the presence of the periodic ion…
By using the gauge-invariant kinetic equation approach [Yang and Wu, Phys. Rev. B {\bf 98}, 094507 (2018); {\bf 100}, 104513 (2019)], we construct the coupled dual dynamics of macroscopic phase coherence and microscopic electronic fluids in…
We previously introduced [T. Cren et al., Europhys. Lett. 52, 203 (2000)] an energy-dependant gap function, $\Delta(E)$, that fits the unusual shape of the quasiparticle (QP) spectrum for both BiSrCaCuO and YBaCuO. A simple anti-resonance…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
We address an issue of how to accurately include the self energy effect of the screened electron-electron Coulomb interaction in the phonon-mediated superconductors from first principles. In the Eliashberg theory for superconductors, self…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
This paper presents two new approaches for finding the homogenized coefficients of multiscale elliptic PDEs. Standard approaches for computing the homogenized coefficients suffer from the so-called resonance error, originating from a…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
A few approximate schemes to solve the Hedin equations self-consistently introduced in (Phys. Rev. B 94, 155101 (2016)) are explored and tested for the 3D electron gas at metallic densities. We calculate one electron spectra, dielectric…
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
State-specific approximations can provide an accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of…