Related papers: Communication: Charge-Population Based Dispersion …
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
We study a reduced hydrodynamic formulation of paraxial vector beam propagation in which the beam intensity, optical phase, and spatially-dependent polarization are coupled through a nonlinear dispersive system. While prior analytical work…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
The geometry-dependent energy transfer rate from an electrically pumped inorganic semiconductor quantum well into an organic molecular layer is studied theoretically. We focus on F\"orster-type nonradiative excitation transfer between the…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…
We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes bound state wavefunctions. Using hydrogen as a…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
By combining the tetrahedron method with the cluster perturbation theory (CPT), we present an accurate method to numerically calculate the density of states of interacting fermions without introducing the Lorentzian broadening parameter…
Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. However, its theoretical description is challenging since the…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
We outline a machine learning strategy for determining the effective interaction in the condensed phases of matter using scattering. Via a case study of colloidal suspensions, we showed that the effective potential can be probabilistically…
We formalize the derivation of a generalized coarse-graining $n$-resolved master equation by introducing a virtual detector counting the number of transferred charges in single-electron transport. Our approach enables the convenient…
Simultaneous $\chi^{2}$ analyses previously made for elastic scattering and fusion cross section data for the $^{6}$Li+$^{208}$Pb system is extended to the $^{7}$Li+$^{208}$Pb system at near-Coulomb-barrier energies based on the extended…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…