Related papers: Power series expansion method in tensor-optimized …
A hyperbolic singularity in the wave-function of $s$-wave interacting atoms is the root problem for any accurate numerical simulation. Here we apply the transcorrelated method, whereby the wave-function singularity is explicitly described…
In this work we report ab initio calculations for the $H_2^+$ molecule interacting with ultrashort intense laser pulses. We analyse several observables that can, in principle, be available experimentally, in order to get a deeper…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD). Despite their conceptual…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
The renormalization method based on the Taylor expansion for asymptotic analysis of differential equations is generalized to difference equations. The proposed renormalization method is based on the Newton-Maclaurin expansion. Several basic…
The one-dimensional (1D) $t$-$J$ model is investigated by using a Gutzwiller-Jastrow-type variation method and the exact diagonalization of small systems. Variational expectation values are estimated by the variational Monte Carlo method…
One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been found to be useful for reducing the polynomial scaling of…
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…
Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…
Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to…
Nonlinear modal decoupling (NMD) was recently proposed to nonlinearly transform a multi-oscillator system into a number of decoupled oscillators which together behave the same as the original system in an extended neighborhood of the…
This paper extends the application of the stochastic variational method to noncentral interactions. Several examples are presented for three- and four-nucleon systems with realistic nuclear forces. The correlated Gaussians easily cope with…
A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We…
We study some spring mass models for a structure having a unilateral spring of small rigidity $\epsilon$. We obtain and justify an asymptotic expansion with the method of strained coordinates with new tools to handle such defects, including…
We present a new non-adiabatic ring polymer molecular dynamics (NRPMD) method based on the spin mapping formalism, which we refer to as the spin-mapping NRPMD (SM-NRPMD) approach. We derive the path-integral partition function expression…
We introduce a formulation for normal mode analyses of globular proteins that significantly improves on an earlier, 1-parameter formulation (M. Tirion, PRL 77, 1905 (1996)) that characterized the slow modes associated with protein data bank…
Molecule- and particle-based simulations provide the tools to test, in microscopic detail, the validity of classical nucleation theory. In this endeavour, determining nucleation mechanisms and rates for phase separation requires an…