Related papers: Extended dynamically weighted CASPT2: the best of …
We study two-dimensional conformal field theories (CFTs) with boundaries via the conformal bootstrap. We derive a positive semi-definite program from crossing symmetry of three observables: the annulus partition function, the two-point…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…
Transition metal dichalcogenides layered nano-crystals are emerging as promising candidates for next-generation optoelectronic and quantum devices. In such systems, the interaction between excitonic states and atomic vibrations is crucial…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…
Extended dynamical mean-field theory (EDMFT) is insufficient to describe non-local effects in strongly correlated systems, since corrections to the mean-field solution are generally large. We present an efficient scheme for the construction…
We develop and analyze a highly efficient, second-order time-marching scheme for infinite-dimensional nonlinear geophysical fluid models, designed to accurately approximate invariant measures-that is, the stationary statistical properties…
This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory (TDDFT) using a plane wave basis set. An implicit differentiation technique is developed for computing…
By combining the Baeriswyl wavefunction with equilibrium and time-dependent variational principles, we develop a non-equilibrium formalism to study quantum quenches for two dimensional spinless fermions with nearest-neighbour hopping and…
Using an infinite Matrix Product State (iMPS) technique based on the time-dependent variational principle (TDVP), we study two major types of dynamical phase transitions (DPT) in the one-dimensional transverse-field Ising model (TFIM) with…
We present an advanced $\textit{ab initio}$ quantum Monte Carlo (QMC) calculation of the ground state of undoped CaCuO$_2$. We extend the traditional single-determinant Slater-Jastrow approach to include multi-determinant wave functions,…
This paper develops an interpolatory framework for weighted-$\mathcal{H}_2$ model reduction of MIMO dynamical systems. A new representation of the weighted-$\mathcal{H}_2$ inner products in MIMO settings is introduced and used to derive…
Methods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculation of large and soft systems with a plethora of energy…
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and…
In the past decade, classical dynamical density functional theory (DDFT) has been developed and widely applied to the Brownian dynamics of interacting colloidal particles. One of the possible derivation routes of DDFT from the microscopic…
This two-part paper proposes a compositional and equilibrium-free approach to analyzing power system stability. In Part I, we have established the stability theory and proposed stability conditions based on the delta dissipativity. In Part…
We introduce a variational implementation of cluster perturbation theory (CPT) to address the dynamics of spin systems driven out of equilibrium. We benchmark the method with the quantum Ising model subject to a sudden quench of the…
We investigate the molecular geometries of the ground state and the minimal energy conical intersections (MECIs) between the ground and first excited states of the models for the retinal protonated Schiff base in the gas phase using the…
One of the primary goals of coastal water quality monitoring is to characterize spatial variation. Generally, this monitoring takes place at a limited number of fixed sampling points. The alternative sampling methodology explored in this…