Related papers: Efficient $GW$ band structure calculations using G…

Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…

A detailed formulation of the relativistic plane-wave Born approximation for inelastic collisions of charged particles with free atoms and positive ions is presented. The wave functions of the target atom or ion are calculated from a…

This work studies machine learning for electron density prediction, which is fundamental for understanding chemical systems and density functional theory (DFT) simulations. To this end, we introduce the Gaussian plane-wave neural operator…

Using scanning tunneling microscopy and spectroscopy, for a monolayer of transition metal dichalcogenide H-NbS$_2$ grown by molecular beam epitaxy on graphene, we provide unambiguous evidence for a charge density wave (CDW) with a…

The band structure, density of states, and the Fermi surface of a recently discovered superconductor, oxygen-deficient tungsten oxide WO$_{2.9}$ that is equivalent to W$_{20}$O$_{58}$, studied within the density functional theory (DFT) in…

We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of…

We present a quantum algorithm for efficiently sampling transformed Gaussian random fields on $d$-dimensional domains, based on an enhanced version of the classical moving average method. Pointwise transformations enforcing boundedness are…

Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…

Gravitational wave echoes may provide a smoking gun signal for new physics in the immediate vicinity of black holes. As a quasiperiodic signal in time, echoes are characterized by the nearly constant time delay, and its precise measurement…

The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…

The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is the…

The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic…

The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…

We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…

Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…

We introduce a highly-parallelizable architecture for estimating parameters of compact binary coalescence using gravitational-wave data and waveform models. Using a spherical harmonic mode decomposition, the waveform is expressed as a sum…

Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the…

Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in…

The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficulty in computing the inverse dielectric matrix. To address…

Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…