Related papers: A perturbative approximation to DFT/MRCI: DFT/MRCI…
Long Time Coherent Integration (LTCI) aims to accumulate target energy through long time integration, which is an effective method for the detection of a weak target. However, for a moving target, defocusing can occur due to range migration…
The idea of adaptive perturbation theory is to divide a Hamiltonian into a solvable part and a perturbation part. The solvable part contains the non-interacting sector and the diagonal elements of Fock space from the interacting terms. The…
A recently developed linear algebraic method for the computation of perturbation expansion coefficients to large order is applied to the problem of a hydrogenic atom in a magnetic field. We take as the zeroth order approximation the $D…
This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that…
For more than three decades, clear discrepancies have existed between spin densities in momentum space revealed by Magnetic Compton scattering experiments and theoretical calculations based on density functional theory (DFT). Here by making…
We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…
The development of polynomial cost solvers for correlated quantum impurity models, with controllable errors, is a central challenge in quantum many-body physics, where these models find applications ranging from nano-science to the…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
Diffusion tensor imaging (DTI) is a popular magnetic resonance imaging technique used to characterize microstructural changes in the brain. DTI studies quantify the diffusion of water molecules in a voxel using an estimated 3x3 symmetric…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…
The discretization approximation method commonly used to simulate the dynamics of quantum system coupled to the environment in continuum often suffers from the periodically partial recovery of initial state because of the effect of finite…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…
The frequency-dependent response of a one-dimensional fermion system is investigated using Current Density Functional Theory (CDFT) within the local approximation (LDA). DFT-LDA, and in particular CDFT-LDA, reproduces very well the…
Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial…
Multireference density functional theory (MR-DFT) has been a pivotal method for studying nuclear low-lying states and neutrinoless double-beta ($0\nu\beta\beta$) decay. However, quantifying their theoretical uncertainties has been a…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…