Related papers: The Projector Augmented Wave Method: ab-initio mol…

Acoustic propagation models are widely used in numerous oceanic and other underwater applications. Most conventional models are approximate solutions of the acoustic wave equation, and require accurate environmental knowledge to be…

The numerical analysis of elastic wave propagation in unbounded media may be difficult due to spurious waves reflected at the model artificial boundaries. This point is critical for the analysis of wave propagation in heterogeneous or…

We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative…

Full Multiple Spawning offers an in principle exact framework for excited-state dynamics, where nuclear wavefunctions in different electronic states are represented by a set of coupled trajectory basis functions that follow classical…

Projection predictive inference is a decision theoretic Bayesian approach that decouples model estimation from decision making. Given a reference model previously built including all variables present in the data, projection predictive…

An approach is proposed which, given a family of linearly independent functions, constructs the appropriate biorthogonal set so as to represent the orthogonal projector operator onto the corresponding subspace. The procedure evolves…

Propagation of large amplitude ion-acoustic solitary waves (IASWs) in a fully relativistic plasma consisting of cold ions and ultrarelativistic hot electrons and positrons is investigated using the Sagdeev's pseudopotential method in a…

Photoacoustic computed tomography (PACT) is an emerging computed imaging modality that exploits optical contrast and ultrasonic detection principles to form images of the absorbed optical energy density within tissue. When the imaging…

We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…

A version of the projection method for solving the scattering problem for acoustic and electromagnetic waves is proposed and shown to be more efficient numerically than the earlier ones because the corresponding matrix is not…

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…

Full-waveform inversion (FWI) is an effective method for imaging subsurface properties using sparsely recorded data. It involves solving a wave propagation problem to estimate model parameters that accurately reproduce the data. Recent…

While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…

Computing condensed phase spectra from atomistic simulations requires calculating correlation functions from molecular dynamics and can be very expensive. A totally general, data-driven method to reduce cost is to employ an exact rewriting…

A novel scheme for tunable optofluidic optical coupler is proposed, by using directional coupling waveguide structure and microfluidic channel with two tapers at end points. The normalized optical power at two output ports can be…

Traditional frequency based projection filters, or projection operators (PO), separate signal and noise through a series of transformations which remove frequencies where noise is present. However, this technique relies on a priori…

This paper presents a novel and efficient image enhancement method based on pigment representation. Unlike conventional methods where the color transformation is restricted to pre-defined color spaces like RGB, our method dynamically adapts…

An essential ingredient of a spectral method is the choice of suitable bases for test and trial spaces. On complex domains, these bases are harder to devise, necessitating the use of domain partitioning techniques such as the spectral…

This paper presents a novel principle for photovoltaic (PV) energy conversion using surface acoustic waves (SAWs) in piezoelectric semiconductors. A SAW produces a periodically modulated electric potential, which spatially segregates…

Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…