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Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method
Szymon Smiga, Ireneusz Grabowski, Mateusz Witkowski +2
We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-…
Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations
Cairedine Kalai, Bastien Mussard, Julien Toulouse
We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuati…
Random Phase Approximation in Projected Oscillator Orbitals
Bastien Mussard
The projected oscillator orbitals (pOOs) are localized virtual orbitals constructed by multiplying localized occupied orbitals by harmonics. Following a recent paper by Mussard and…
One-step treatment of spin-orbit coupling and electron correlation in large active spaces
Bastien Mussard, Sandeep Sharma
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation o…
Cheap and near exact CASSCF with large active spaces
James E. T. Smith, Adam A. Holmes, Bastien Mussard +1
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculati…
Time-dependent linear-response variational Monte Carlo
Bastien Mussard, Emanuele Coccia, Roland Assaraf +3
We present the extension of variational Monte Carlo (VMC) to the calculation of electronic excitation energies and oscillator strengths using time-dependent linear-response theory.…
Fractional-charge and fractional-spin errors in range-separated density-functional theory
Bastien Mussard, Julien Toulouse
We investigate fractional-charge and fractional-spin errors in range-separated density-functional theory. Specifically, we consider the range-separated hybrid (RSH) method which co…
Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method
Szymon Smiga, Odile Franck, Bastien Mussard +4
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding t…
Dielectric matrix formulation of correlation energies in the Random Phase Approximation (RPA): inclusion of exchange effects
Bastien Mussard, Dario Rocca, Georg Jansen +1
Starting from the general expression for the ground state correlation energy in the adiabatic connection fluctuation dissipation theorem (ACFDT) framework, it is shown that the die…
Local random phase approximation with projected oscillator orbitals
Bastien Mussard, Janos Angyan
An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA the…
Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
Bastien Mussard, Peter Reinhardt, Janos Angyan +1
We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets o…
Modelisation of London dispersion forces by random phase approximation: methodological developments
B. Mussard
In this thesis are shown developments in the random phase approximation (RPA) in the context of range-separated theories. We present advances in the formalism of the RPA in general…
Relationships between charge density response functions, exchange holes and localized orbitals
Bastien Mussard, János G. Ángyán
The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics. A simple approximate mo…
Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation
Bastien Mussard, Peter G. Szalay, János G. Ángyán
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RS…
Basis convergence of range-separated density-functional theory
Odile Franck, Bastien Mussard, Eleonora Luppi +1
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in s…