相关论文: Conjugate-Gradient Optimization Method for Orbital…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…

We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…

We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…

Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…

We propose efficient measurement procedures for the self-energy and vertex function of the Anderson impurity model within the hybridization expansion continuous-time quantum Monte Carlo algorithm. The method is based on the measurement of…

We show that using complex, spin-restricted orbitals (cR) in Kohn-Sham density functional theory (KS-DFT) allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS)…

We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…

The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…

Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…

The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…

Time-dependent density-functional theory (TDDFT) is a powerful tool to study the non-equilibrium dynamics of inhomogeneous interacting many-body systems. Here we show that the simple adiabatic local-spin-density approximation for the…

Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…

A conceptual difficulty in formulating the density functional theory of the fractional quantum Hall effect is that while in the standard approach the Kohn-Sham orbitals are either fully occupied or unoccupied, the physics of the fractional…

Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…

The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…

The equations of state for symmetric nuclear matter and pure neutron matter are investigated with the tensor-optimized Fermi Sphere method (TOFS) up to the density $\rho=0.5$~fm$^{-3}$. This method is based on a linked-cluster expansion…

To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations. In this paper, we propose and analyze a class of iteration schemes for the discretized…