Related papers: Transcorrelated Methods for Multireference Problem…
In this work we present an extension of the popular selected configuration interaction (SCI) algorithms to the Transcorrelated (TC) framework. Although we used in this work the recently introduced one-parameter correlation factor [E. Giner,…
In this paper we present a new approach to solve the fuel-efficient powered descent guidance problem on large planetary bodies with no atmosphere (e.g. the Moon or Mars) using the recently developed Theory of Functional Connections. The…
We pursue the development and application of the recently-introduced linear optimization method for determining the optimal linear and nonlinear parameters of Jastrow-Slater wave functions in a variational Monte Carlo framework. In this…
Current state-of-the-art discrete optimization methods struggle behind when it comes to challenging contrast-enhancing discrete energies (i.e., favoring different labels for neighboring variables). This work suggests a multiscale approach…
We present a new method for the optimization of large configuration interaction (CI) expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to replace the non-orthogonal variational optimization of CI coefficients…
In this paper we analyze the joint rate distortion function (RDF), for a tuple of correlated sources taking values in abstract alphabet spaces (i.e., continuous) subject to two individual distortion criteria. First, we derive structural…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
Diffusion quantum Monte Carlo calculations with partial and full optimization of the guide function are carried out for the dissociation of the FeS molecule. For the first time, quantum Monte Carlo orbital optimization for transition metal…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
We present a technique for optimizing hundreds of thousands of variational parameters in variational quantum Monte Carlo. By introducing iterative Krylov subspace solvers and by multiplying by the Hamiltonian and overlap matrices as they…
We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater--Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d…
Ab initio calculations play an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear…
Weak H2 physisorption energies present a significant challenge to even the best correlated theoretical many-body methods. We use the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to accurately predict the binding energy of…
Composites are ideally suited to achieve desirable multifunctional effective properties since the best properties of different materials can be judiciously combined with designed microstructures. Here we establish cross-property relations…
Metabolic monitoring and reaction rate estimation using hyperpolarized NMR technology requires accurate quantitative analysis of multidimensional data scenarios. Currently, this analysis is often performed in a two-stage procedure, which is…
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…
An asymptotic restoration procedure is applied for analyzing bound--state overlap functions, separation energies and single--nucleon spectroscopic factors by means of a model one--body density matrix emerging from the Jastrow correlation…
This work shows that a class of astrodynamics problems subject to mission constraints can be efficiently solved using the Theory of Functional Connections (TFC) mathematical framework by a specific change of coordinates. In these problems,…
A macroscopic mesoscopic, deterministic stochastic coupling strategy is proposed to accelerate the direct simulation Monte Carlo (DSMC) method for chemical reaction. First, a macroscopic synthetic equation is formulated by integrating…