相关论文: Charge transfer excitations with range separated f…

We have developed a Scalable Linear Augmented Slater-Type Orbital (LASTO) method for electronic-structure calculations on free-standing atomic clusters. As with other linear methods we solve the Schr\"odinger equation using a mixed basis…

We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation…

We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

Following Ref. [Oriols X 2007 Phys. Rev. Lett., 98 066803], an algorithm to deal with the exchange interaction in non-separable quantum systems is presented. The algorithm can be applied to fermions or bosons and, by construction, it…

A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…

In this work, we extend the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and co-workers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint…

The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…

Using the shift-operator technique, a compact formula for the Fourier transform of a product of two Slater-type orbitals located on different atomic centers is derived. The result is valid for arbitrary quantum numbers and was found to be…

We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational bottleneck for large scale calculations is…

The exchange-only optimized effective potential method is implemented with the use of Slater-type basis functions, seeking for an alternative to the standard methods of solution with some computational advantages. This procedure has been…

Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…

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…

Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited the use of exact exchange in plane wave…

Long-range charge-transfer excitations pose a major challenge for time-dependent density functional approximations. We show that spin-symmetry-breaking offers a simple solution for molecules composed of open-shell fragments, yielding…

Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…

We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater--Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d…

We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced variation-after-response method [J. Chem. Phys. 145, 081103…