arXiv 1402.04862014-02-03physics.chem-phcond-mat.mtrl-sci

turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

Xiaochuan Ge, Simon J. Binnie, Dario Rocca, Ralph Gebauer, Stefano Baroni

DOI：: 10.1016/j.cpc.2014.03.005

英文摘要：

We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like algorithm to compute selected interior eigenvalues/vectors of the Liouvillian super-operator. Our implementation is thoroughly validated against benchmark calculations performed on the cyanin (C$_{21}$O$_{11}$H$_{21}$) molecule using the Gaussian09 and turboTDDFT 1.0 codes.

机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。

阅读原文

阅读 PDF ↗

arXiv 页面 ↗HTML 原文 ↗

本文内容

英文摘要相关论文

机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。

继续探索

相关论文

Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory

A hybrid stochastic-deterministic approach for computing the second-order perturbative contribution $E^{(2)}$ within multireference perturbation theory (MRPT) is presented. The idea at the heart of our hybrid scheme --- based on a reformulation of $E^{(2)}$ as a sum of elementary contributions associated with each determinant of the MR wave function --- is to split $E^{(2)}$ into a stochastic and a deterministic part. During the simulation, the stochastic part is gradually reduced by dynamically increasing the deterministic part until one reaches the desired accuracy. In sharp contrast with a …

2017-06-26physics.chem-ph

Analysis of double hybrid density-functionals along the adiabatic connection

We present a graphical analysis of the adiabatic connections underlying double-hybrid density-functional methods that employ second-order perturbation theory. Approximate adiabatic connection formulae relevant to the construction of these functionals are derived and compared directly with those calculated using accurate ab initio methods. The discontinuous nature of the approximate adiabatic integrands is emphasized, the discontinuities occurring at interaction strengths which mark the transitions between regions that are: (i) described predominantly by second- order perturbation theory (ii) d…

2013-02-26physics.chem-ph

基于单体二阶Møller-Plesset微扰理论与投影嵌入的自洽双杂化密度泛函理论

Self-consistent double-hybrid density functional theory via one-body second-order Møller-Plesset perturbation theory and projection-based embedding

Faculty of Physics and Engineering Physics, University of Science（物理与工程物理学院，理科大学）；Vietnam National University（越南国立大学）

本研究提出自洽单体双杂化密度泛函理论OBDH，将OBMP2微扰势嵌入广义Kohn-Sham框架，结合投影嵌入降低计算成本，经基准测试其性能优于标准DFT，具备精确电子结构计算潜力。

2026-08-11physics.chem-ph

Hybrid variation-perturbation method for calculating rovibrational energy levels of polyatomic molecules

A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a Hamiltonian matrix, which is partitioned into two sub-blocks. The first, smaller sub-block includes matrix elements with the largest contribution to the energy levels targeted in the calculations. The second, larger sub-block comprises those basis states which have little effect on these energy levels. Numerical perturbation theory, implemented as a Jacobi rotation, i…

2014-11-22physics.ao-phphysics.chem-ph

A hybrid variational-perturbation calculation of the ro-vibrational spectrum of nitric acid

Rotation-vibration spectra of the nitric acid molecule, HNO\3, are calculated for wavenumbers up to 7000~\cm. Calculations are performed using a Hamiltonian expressed in internal curvilinear vibrational coordinates solved using a hybrid variational-perturbation method. An initial potential energy surface (PES) and dipole moment function (DMF) are calculated {\it ab initio} at the CCSD(T)/aug-cc-pVQZ level of theory. Parameters of the PES and DMF are varied to minimize differences between the calculated and experimental transition frequencies and intensities. The average, absolute deviation bet…

2014-12-21physics.chem-ph

Electron affinities of water clusters from density-functional and many-body-perturbation theory

In this work, we assess the accuracy of dielectric-dependent hybrid density functionals and many-body perturbation theory methods for the calculation of electron affinities of small water clusters, including hydrogen-bonded water dimer and water hexamer isomers. We show that many-body perturbation theory in the G$_0$W$_0$ approximation starting with the dielectric-dependent hybrid functionals predicts electron affinities of clusters within 0.1 eV of the coupled-cluster results with single, double, and perturbative triple excitations.

2017-11-29physics.atm-clusphysics.chem-phphysics.comp-ph

更多相关论文收起更多论文

First-Principles Description of Charge Transfer in Donor-Acceptor Compounds from Self-Consistent Many-Body Perturbation Theory

We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems considered here, no charge transfer should be expected at large intermolecular separation according to photoemission experiment and accurate quantum-chemistry calculations. The capability of hybrid exchange-correlation functionals of reproducing this feature depends critically on the fraction of exact exchange $α$, as for small values of $α$ spurious fraction…

2014-09-22cond-mat.mtrl-sciphysics.chem-ph

Double-hybrid density-functional theory applied to molecular crystals

We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order Møller-Plesset (LMP2) perturbation theory, for calculating lattice energies of a set of molecular crystals: urea, formamide, ammonia, and carbon dioxide. All double-hybrid methods perform better on average than the corresponding Kohn-Sham calculations with the same functionals, but generally not better than standard LMP2. The one-parameter double-hybrid approximations based on the PBEsol density functional give…

2014-07-03cond-mat.mtrl-sciphysics.chem-phphysics.comp-ph

Double hybrid density-functional theory using the Coulomb-attenuating method

A double hybrid approximation using the Coulomb-attenuating method (CAM-DH) is derived within range-separated density-functional perturbation theory, in the spirit of a recent work by Cornaton {\it et al.} [Phys. Rev. A 88, 022516 (2013)]. The energy expression recovered through second order is linear in the parameters $α$ and $β$ that control the Coulomb attenuation. The method has been tested within the local density approximation on a small test set consisting of rare-gas and alkaline-earth-metal dimers as well as diatomics with single, double and triple bonds. In this context, the semi-emp…

2014-03-18physics.chem-ph