相关论文: Velocity Gauge for Oscillator Strength in $\Delta$…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
Delta-self-consistent field theory (delta-SCF) is a conceptually simple and computationally inexpensive method for finding excited states. Using the maximum overlap method to guide optimization of the excited state, delta-SCF has been shown…
Vector and scalar potentials are used for convenience in solving boundary value problems involving electromagnetic (EM) fields. The potentials are made unique by choosing a non-unique gauge relationship. The most commonly used gauges are…
We extend ground-state density-functional theory to excited states and provide the theoretical formulation for the widely used $\Delta SCF$ method for calculating excited-state energies and densities. As the electron density alone is…
Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances of several single-reference wave function methods (CC2,…
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…
In this article, we study the no-boundary wave function in scalar-tensor gravity with various potentials for the non-minimally coupled scalar field. Our goal is to calculate probabilities for the scalar field - and hence the effective…
The single stretched-wire method is commonly used to measure the magnetic field strength and magnetic axis in an accelerator magnet. The integrated voltage at the connection terminals of the wire is a measure for the flux linked with the…
Near-degenerate electronic structures remain a major challenge for conventional single-reference density functional theory (DFT). To address this problem, we propose time-dependent $\Delta$SCF (TD$\Delta$SCF), a novel linear-response scheme…
A gravity theory is developed with the metric ${\hat g}_{\mu\nu}= {g}_{\mu\nu}+B\partial_\mu\phi\partial_\nu\phi$. In the present universe the additional contribution from the scalar field in the metric ${\hat g}_{\mu\nu}$ can generate an…
We estimate the gravitational wave spectra generated in strongly supercooled phase transitions by bubble collisions and fluid motion. We derive analytically in the thin-wall approximation the efficiency factor that determines the share of…
The direct detection of gravitational waves (GWs) is an invaluable new tool to probe gravity and the nature of cosmic acceleration. A large class of scalar-tensor theories predict that GWs propagate with velocity different than the speed of…
Theoretical approaches to strong field phenomena driven by plasmonic fields are based on the length gauge formulation of the laser-matter coupling. From the theoretical viewpoint it is known there exists no preferable gauge and consequently…
Cascading gauge theories of Klebanov et.al. provide a model within a framework of gauge theory/string theory duality for a four dimensional non-conformal gauge theory with a spontaneously generated mass scale. Using the dual supergravity…
We use numerical simulations to study the relation between the velocity of the Local Group and its gravitational acceleration. This relation serves as a test for the kinematic origin of the CMB dipole and as a method for estimating beta. We…
We propose to "gauge" the group of similarity transformations that acts on a space of non-Hermitian scalar theories. We introduce the "similarity gauge field", which acts as a gauge connection on the space of non-Hermitian theories…
High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic…
We show that the heating effect of spontaneous wave-function collapse models implies an experimentally significant increment $\Delta T$ of equilibrium temperature in a mechanical oscillator. The obtained form $\Delta T$ is linear in the…
Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…