37 citations · 75 across the 6 of their papers we have counts for
7 papers
Sulfur and sulfur-oxide compounds as potential optically active defects on SWCNTs
Tina N. Mihm, K. Jing Trerayapiwat, Xinxin Li +2
Semiconducting single-walled carbon nanotubes (SWCNT) functionalized with covalent defects are a promising class of optoelectronic materials with strong, tunable photoluminescence…
How the exchange energy can affect the power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit
Tina N. Mihm, Laura Weiler, James J. Shepherd
Finite size error is commonly removed from coupled cluster theory calculations by extrapolations over correlation energy calculations of different system sizes (), wher…
Machine learning for a finite size correction in periodic coupled cluster theory calculations
Laura Weiler, Tina N. Mihm, James J. Shepherd
We introduce a straightforward Gaussian process regression (GPR) model for the transition structure factor of metal periodic coupled cluster singles and doubles (CCSD) calculations…
Effective Hamiltonians for the study of real metals using quantum chemical theories
Tina N. Mihm, Tobias Schäfer, Sai Kumar Ramadugu +2
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schrödinger equation are at the heart of computational materials science. In tha…
Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory
Tina N. Mihm, William Z. Van Benschoten, James J. Shepherd
We recently developed a scheme to use low-cost calculations to find a single twist angle where the couple cluster doubles energy of a single calculation matches the twist-averaged…
Power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit
Tina N Mihm, Bingdi Yang, James J. Shepherd
Recent calculations using coupled cluster on solids have raised discussion of using a power law to fit the correlation energy when extrapolating to the thermodynamic lim…
An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
Tina N Mihm, Alexandra R. McIsaac, James J. Shepherd
We explore an alternative to twist averaging in order to obtain more cost-effective and accurate extrapolations to the thermodynamic limit (TDL) for coupled cluster doubles (CCD) c…