Related papers: Developing correlation-consistent numeric atom-cen…
Practical applications of fragment embedding and closely related local correlation methods critically depend on a judicious choice of a low-level theory to define the local embedding subspace and to capture long-range electrostatic and…
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham reference (KS-CC methodology) might…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…
The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)/aug-cc-pVTZ-F12, and a (T) correction from conventional…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…
The beam energy dependence of net baryon number susceptibilities is studied in the framework of the hadron resonance gas model with the attractive and repulsive van der Waals interactions between baryons. The collision energy dependences…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
The projected oscillator orbitals (pOOs) are localized virtual orbitals constructed by multiplying localized occupied orbitals by harmonics. Following a recent paper by Mussard and \'Angy\'an (Theor Chem Acc 134:1, 2015), further…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
We compute the energy dependence of the P_T-integrated cross section of directly produced quarkonia in pp collisions at next-to-leading order (NLO), namely up to alpha_s^3, within nonrelativistic QCD (NRQCD). Our analysis is based on the…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
With the recent advances in the development of devices capable of performing quantum computations, a growing interest in finding near-term applications has emerged in many areas of science. In the era of non-fault tolerant quantum devices,…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
We investigate the use of optimized correlation consistent gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the…
The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational…
The self-consistent random phase approximation (RPA) based on a correlated realistic nucleon-nucleon interaction is used to evaluate correlation energies in closed-shell nuclei beyond the Hartree-Fock level. The relevance of contributions…