Related papers: Toward more accurate adiabatic connection approach…
Adaptive mesh refinement (AMR) is often used when solving time-dependent partial differential equations using numerical methods. It enables time-varying regions of much higher resolution, which can be used to track discontinuities in the…
We introduce an extension of the dynamical mean field approximation (DMFA) which retains the causal properties and generality of the DMFA, but allows for systematic inclusion of non-local corrections. Our technique maps the problem to a…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Low-resolution digital-to-analog converter (DAC) has shown great potential in facilitating cost- and power-efficient implementation of massive multiple-input multiple-output (MIMO) systems. We investigate the performance of a massive MIMO…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Variational counterdiabatic (CD) driving is a disciplined and widely used method to robustly control quantum many-body systems by mimicking adiabatic processes with high fidelity and reduced duration. Central to this technique is a…
We consider the motion of a overdamped Brownian particle in periodic asymmetric potential with space dependent friction coefficient. In the presence of external time periodic forcing, the system shows multiple current reversals on varying…
The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The…
A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff $\Lambda$. These are constructed from a model space containing determinants with energy relative to that of the most stable…
We show how to significantly reduce the number of energy bands required to model the interaction of light with crystalline solids in the velocity gauge. We achieve this by deriving analytical corrections to the electric current density.…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…
In this work, we discuss the Automatic Adjoint Differentiation (AAD) for functions of the form $G=\frac{1}{2}\sum_1^m (Ey_i-C_i)^2$, which often appear in the calibration of stochastic models. { We demonstrate that it allows a perfect…
Digital Compute-in-Memory (DCiM) accelerates neural networks by reducing data movement. Approximate DCiM can further improve power-performance-area (PPA), but demands accuracy-constrained co-optimization across coupled architecture and…
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
The Alternating Direction Method of Multipliers (ADMM) has gained a lot of attention for solving large-scale and objective-separable constrained optimization. However, the two-block variable structure of the ADMM still limits the practical…
Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation, which was sketched in Toulouse, Gerber, Jansen, Savin and…
In this work, we provide a method which allows to compute exactly the multipoint and multi-time correlation functions of a one-dimensional stochastic model of dimer adsorption-evaporation with random (uncorrelated) initial states. In…
We present a general concept to accelerate non-relativistic charged particles. Our concept employs an adiabatically-tapered dielectric-lined waveguide which supports accelerating phase velocities for synchronous acceleration. We propose an…