Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Surjuse, Kshitijkumar A."'
Autor:
Yuwono, Stephen H., Li, Run R., Zhang, Tianyuan, Surjuse, Kshitijkumar A., Valeev, Edward F., Li, Xiaosong, DePrince III, A. Eugene
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the CCSD(T) and the
Externí odkaz:
http://arxiv.org/abs/2404.13231
We present an efficient quasi-Newton orbital solver optimized to reduce the number of gradient (Fock matrix) evaluations. The solver optimizes orthogonal orbitals by sequences of unitary rotations generated by the (preconditioned) limited-memory Broy
Externí odkaz:
http://arxiv.org/abs/2307.00560
We present the theory and the implementation of a low-cost four-component relativistic equation of motion coupled cluster method for ionized states based on frozen natural spinors. A single threshold (natural spinor occupancy) can control the accurac
Externí odkaz:
http://arxiv.org/abs/2207.08627
We present the theory, implementation, and benchmark results for a frozen natural spinors-based lower scaling four-component relativistic coupled cluster method. The natural spinors are obtained by diagonalizing the one-body reduced density matrix fr
Externí odkaz:
http://arxiv.org/abs/2201.07752
Autor:
Chamoli, Somesh, Surjuse, Kshitijkumar, Jangid, Bhavnesh, Nayak, Malaya K., Dutta, Achintya Kumar
Publikováno v:
Journal of Chemical Physics; 5/28/2022, Vol. 156 Issue 20, p1-11, 11p
Autor:
Slattery, Samuel A., Surjuse, Kshitijkumar A., Peterson, Charles C., Penchoff, Deborah A., Valeev, Edward F.
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 2/28/2024, Vol. 26 Issue 8, p6557-6573, 17p
Autor:
Yuwono SH; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, United States., Li RR; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, United States., Zhang T; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Surjuse KA; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States., Valeev EF; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States., Li X; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Eugene DePrince A 3rd; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, United States.
Publikováno v:
The journal of physical chemistry. A [J Phys Chem A] 2024 Aug 08; Vol. 128 (31), pp. 6521-6539. Date of Electronic Publication: 2024 Jul 29.