Related papers: Formulation and Implementation of Frequency-Depend…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
In this thesis the Color Glass Condensate (CGC) framework, which describes quantum chromodynamics (QCD) at high energy, is applied to various scattering processes. Higher order corrections to the CGC evolution equations, known as the BK and…
We extend Kubo's Linear Response Theory (LRT) to periodic input signals with arbitrary shapes and obtain exact analytical formulas for the energy dissipated by the system for a variety of signals. These include the square and sawtooth…
With our ability to record more neurons simultaneously, making sense of these data is a challenge. Functional connectivity is one popular way to study the relationship between multiple neural signals. Correlation-based methods are a set of…
We introduce CLR-Wire, a novel framework for 3D curve-based wireframe generation that integrates geometry and topology into a unified Continuous Latent Representation. Unlike conventional methods that decouple vertices, edges, and faces,…
Machine learning (ML) in the representation of molecular-orbital-based (MOB) features has been shown to be an accurate and transferable approach to the prediction of post-Hartree-Fock correlation energies. Previous applications of MOB-ML…
We apply the dual-varibles approach to the problem of the optical response of an disordered film of metal particles with dipole-dipole interaction. Long range dipole-dipole interaction makes the effect of spatial correlations significant,…
We propose a multireference linearized coupled cluster theory using matrix product states (MPS-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration…
We develop and study FPGA implementations of algorithms for charged particle tracking based on graph neural networks. The two complementary FPGA designs are based on OpenCL, a framework for writing programs that execute across heterogeneous…
We discuss dynamical response functions near quantum critical points, allowing for both a finite temperature and detuning by a relevant operator. When the quantum critical point is described by a conformal field theory (CFT), conformal…
We introduce a new augmented adaptation of the recently developed full coupled-cluster reduction (FCCR) with a second-order perturbative correction, abbreviated as FCCR(2). FCCR is a selected coupled-cluster expansion aimed at optimally…
Covariant density functional theory, which has so far been applied only within the framework of static and time dependent mean field theory is extended to include Particle-Vibration Coupling (PVC) in a consistent way. Starting from a…
We derive the coupled-cluster doubles (CCD) amplitude equations by introduction of the particle-hole-time decoupled electronic self-energy. The resulting analysis leads to an expression for the ground state correlation energy that is…
We have implemented relativistic formulations of DIP-EOMCCSD and DIP-EOMCCSDT within the 1eX2C and DC-, DCG-, and DCB-X2C frameworks. Direct comparisons against full 4c-DIP-EOMCCSD calculations show excellent agreement with…
The methods of Nicholson and Shain and Randles-Sevcik are the paradigms of voltammetry of redox species. However, as they were originally developed for aqueous redox couples, they cannot be directly applied to solid redox films such as…
Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…
We apply the open systems concept and the influence functional formalism introduced in Paper I to establish a stochastic theory of relativistic moving spinless particles in a quantum scalar field. The stochastic regime resting between the…
We develop a loop-loop correlation model for a unified description of static color dipole potentials, confining QCD strings, and hadronic high-energy reactions with special emphasis on saturation effects manifesting S-matrix unitarity at…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…